1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 778170
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc4c(occ4)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)cco2)NC1CC1
• InChI: InChI=1S/C23H31N3O2/c27-23(24-20-4-5-20)19-2-1-10-26(16-19)21-7-11-25(12-8-21)15-17-3-6-22-18(14-17)9-13-28-22/h3,6,9,13-14,19-21H,1-2,4-5,7-8,10-12,15-16H2,(H,24,27)
• InChIKey: JNYJSAJBGFRVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(1-benzofuran-5-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.880639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6345832
• LogD (pH = 7.4): -0.5127307
• Log P: 2.2118883
• 摩尔折射率: 111.0509 cm^3
• 极化性: 44.417175 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: 2.44
• LOG S: -4.07
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5