N-cyclopropyl-1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 593859
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C)NC1CC1
• InChI: InChI=1S/C25H33N3O3/c1-16-3-6-21-17(2)23(31-22(21)15-16)25(30)28-13-9-20(10-14-28)27-11-7-18(8-12-27)24(29)26-19-4-5-19/h3,6,15,18-20H,4-5,7-14H2,1-2H3,(H,26,29)
• InChIKey: ASOSEZNOEIGBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9134003
• LogD (pH = 7.4): 0.5991334
• Log P: 2.3594203
• 摩尔折射率: 121.4939 cm^3
• 极化性: 47.403103 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.09
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4