N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 318033
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H27N3O2/c28-24(22-13-19-5-1-2-6-21(19)26-22)25-14-18-4-3-10-27(16-18)15-17-7-8-23-20(12-17)9-11-29-23/h1-2,5-8,12-13,18,26H,3-4,9-11,14-16H2,(H,25,28)
• InChIKey: KJZQWGMRXYGOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24301022
• LogD (pH = 7.4): 1.9726264
• Log P: 3.2019792
• Molar Refractivity: 115.5528 cm^3
• Polarizability: 45.22809 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.97
• LOG S: -5.19
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5