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

• ChemBase ID: 518879
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)coc2c1cccc2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1coc2c1cccc2)NC1CC1
• InChI: InChI=1S/C23H29N3O3/c27-22(24-17-7-8-17)16-4-3-11-26(14-16)18-9-12-25(13-10-18)23(28)20-15-29-21-6-2-1-5-19(20)21/h1-2,5-6,15-18H,3-4,7-14H2,(H,24,27)
• InChIKey: OPNSTCGQCPURFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.532771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7788538
• LogD (pH = 7.4): -0.3954767
• Log P: 1.5684838
• Molar Refractivity: 111.38 cm^3
• Polarizability: 43.8741 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -3.04
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4