methyl 2-{[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 319029
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O4/c1-28-20(26)17-9-2-3-10-18(17)23-21(27)24-11-5-7-15(13-24)19(25)14-6-4-8-16(22)12-14/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27)
• InChIKey: SKTIGPMRQCUMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-[3-(3-chlorobenzoyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 2-({[3-(3-chlorobenzoyl)-1-piperidinyl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.810906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5655413
• LogD (pH = 7.4): 4.5655255
• Log P: 4.5655417
• 摩尔折射率: 108.2662 cm^3
• 极化性: 40.79141 Å^3
• 极化表面积: 75.71 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: 4.3
• LOG S: -5.93
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4