2-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 621896
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O3/c21-17-5-3-14(4-6-17)19(26)16-2-1-9-24(12-16)20(27)15-7-10-23(11-8-15)13-18(22)25/h3-6,15-16H,1-2,7-13H2,(H2,22,25)
• InChIKey: ZGDGGQPAESWJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-(4-chlorobenzoyl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.824186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.094703965
• LogD (pH = 7.4): 1.1070889
• Log P: 1.1620321
• 摩尔折射率: 104.7422 cm^3
• 极化性: 40.54877 Å^3
• 极化表面积: 83.71 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: 1.62
• LOG S: -3.44
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5