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

• ChemBase编号: 464152
• 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)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C21H28ClN3O2/c22-17-3-1-16(2-4-17)21(27)25-13-9-19(10-14-25)24-11-7-15(8-12-24)20(26)23-18-5-6-18/h1-4,15,18-19H,5-14H2,(H,23,26)
• InChIKey: HZQALBNMSAHGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-(4-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): -1.4438809
• LogD (pH = 7.4): 0.026363907
• Log P: 1.8574977
• 摩尔折射率: 107.4977 cm^3
• 极化性: 41.37159 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