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

• ChemBase ID: 324301
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2cc3cc(oc3cc2)C)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N3O3/c1-16-11-20-12-19(8-9-23(20)31-16)25(30)28-10-4-5-17(15-28)14-26-24(29)22-13-18-6-2-3-7-21(18)27-22/h2-3,6-9,11-13,17,27H,4-5,10,14-15H2,1H3,(H,26,29)
• InChIKey: VZWBEAHLDLYFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.035042
• LogD (pH = 7.4): 3.0350382
• Log P: 3.0350423
• Molar Refractivity: 120.0999 cm^3
• Polarizability: 47.27277 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -6.8
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4