methyl 4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]benzoate

• ChemBase编号: 519006
• 分子式: C21H20ClNO4
• 平均质量: 385.8408
• 单一同位素质量: 385.10808581
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClNO4/c1-27-21(26)16-6-4-15(5-7-16)20(25)23-12-2-3-17(13-23)19(24)14-8-10-18(22)11-9-14/h4-11,17H,2-3,12-13H2,1H3
• InChIKey: XBLHTOZJOOYPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]benzoate
• 别名: methyl 4-{[3-(4-chlorobenzoyl)-1-piperidinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 16.34699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.862017
• LogD (pH = 7.4): 3.862017
• Log P: 3.8620172
• 摩尔折射率: 103.8049 cm^3
• 极化性: 39.442566 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 3.85
• LOG S: -4.96
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4