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89707-51-7 | Isoquinoline, 1-phenyl-3-(2-piperidinylmethoxy)-
CAS No: 89707-51-7 Catalog No: AG0042LF MDL No:
Product Description
Catalog Number:
AG0042LF
Chemical Name:
Isoquinoline, 1-phenyl-3-(2-piperidinylmethoxy)-
CAS Number:
89707-51-7
Molecular Formula:
C21H22N2O
Molecular Weight:
318.4122
IUPAC Name:
1-phenyl-3-(piperidin-2-ylmethoxy)isoquinoline
InChI:
InChI=1S/C21H22N2O/c1-2-8-16(9-3-1)21-19-12-5-4-10-17(19)14-20(23-21)24-15-18-11-6-7-13-22-18/h1-5,8-10,12,14,18,22H,6-7,11,13,15H2
InChI Key:
NLVZNAJMRABIJR-UHFFFAOYSA-N
SMILES:
C1CCC(NC1)COc1cc2ccccc2c(n1)c1ccccc1
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.173g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.42g/mol
Monoisotopic Mass:
318.173g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
34.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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