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

• ChemBase ID: 453596
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2oc3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1)cccc2)NCC1CCCN(C1)Cc1oc2c(c1)cccc2
• InChI: InChI=1S/C24H25N3O2/c28-24(22-13-18-7-1-3-9-21(18)26-22)25-14-17-6-5-11-27(15-17)16-20-12-19-8-2-4-10-23(19)29-20/h1-4,7-10,12-13,17,26H,5-6,11,14-16H2,(H,25,28)
• InChIKey: APAXEUULDNLOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3708105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.294936
• LogD (pH = 7.4): 1.9607328
• Log P: 3.3988864
• Molar Refractivity: 114.4986 cm^3
• Polarizability: 46.09387 Å^3
• Polar Surface Area: 61.27 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: 4.47
• LOG S: -5.29
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5