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

• ChemBase编号: 611623
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)Cl)NC1CC1
• InChI: InChI=1S/C21H28ClN3O2/c22-17-3-1-2-16(14-17)21(27)25-12-8-19(9-13-25)24-10-6-15(7-11-24)20(26)23-18-4-5-18/h1-3,14-15,18-19H,4-13H2,(H,23,26)
• InChIKey: SCVCLAZRWKIHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-(3-chlorobenzoyl)-N-cyclopropyl-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): -1.441321
• LogD (pH = 7.4): 0.03302209
• Log P: 1.8574977
• 摩尔折射率: 107.4977 cm^3
• 极化性: 41.36909 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4