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

• ChemBase ID: 316541
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H27N5O/c1-28-22-11-5-4-10-20(22)27-23(28)16-29-12-6-7-17(15-29)14-25-24(30)21-13-18-8-2-3-9-19(18)26-21/h2-5,8-11,13,17,26H,6-7,12,14-16H2,1H3,(H,25,30)
• InChIKey: PYBRLLFZXKBTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8771714
• LogD (pH = 7.4): 2.52689
• Log P: 2.9028628
• Molar Refractivity: 118.9142 cm^3
• Polarizability: 47.7946 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -5.62
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5