2-{4-[(dimethylamino)methyl]phenyl}-N-(isoquinolin-5-yl)piperidine-1-carboxamide

• ChemBase ID: 725674
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1c2c(cncc2)ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H28N4O/c1-27(2)17-18-9-11-19(12-10-18)23-8-3-4-15-28(23)24(29)26-22-7-5-6-20-16-25-14-13-21(20)22/h5-7,9-14,16,23H,3-4,8,15,17H2,1-2H3,(H,26,29)
• InChIKey: RRVDPYFHCGKPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethylamino)methyl]phenyl}-N-(isoquinolin-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-{4-[(dimethylamino)methyl]phenyl}-N-(isoquinolin-5-yl)piperidine-1-carboxamide
• Synonyms: 2-{4-[(dimethylamino)methyl]phenyl}-N-isoquinolin-5-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45840868
• LogD (pH = 7.4): 2.1451566
• Log P: 3.6725702
• Molar Refractivity: 118.6519 cm^3
• Polarizability: 46.287323 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.58
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4