1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 355380
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cc2c(o1)cccc2)NC1CC1
• InChI: InChI=1S/C23H31N3O2/c27-23(24-19-7-8-19)18-5-3-11-26(15-18)20-9-12-25(13-10-20)16-21-14-17-4-1-2-6-22(17)28-21/h1-2,4,6,14,18-20H,3,5,7-13,15-16H2,(H,24,27)
• InChIKey: WIXVHEZGXAAPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: 1'-(1-benzofuran-2-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.760036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8833907
• LogD (pH = 7.4): -0.5767826
• Log P: 2.1318893
• Molar Refractivity: 110.9284 cm^3
• Polarizability: 44.418743 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.15
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5