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

• ChemBase编号: 355380
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(1-benzofuran-2-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.760036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8833907
• LogD (pH = 7.4): -0.5767826
• Log P: 2.1318893
• 摩尔折射率: 110.9284 cm^3
• 极化性: 44.418743 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.15
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5