methyl 2-{4-[2-(cyclopropylcarbamoyl)ethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 372900
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H26N2O4/c1-26-20(25)17-5-3-2-4-16(17)19(24)22-12-10-14(11-13-22)6-9-18(23)21-15-7-8-15/h2-5,14-15H,6-13H2,1H3,(H,21,23)
• InChIKey: NPMUFPOOWFHCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(cyclopropylcarbamoyl)ethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 2-{4-[2-(cyclopropylcarbamoyl)ethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 2-({4-[3-(cyclopropylamino)-3-oxopropyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.325945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8632938
• LogD (pH = 7.4): 1.863294
• Log P: 1.863294
• 摩尔折射率: 98.4432 cm^3
• 极化性: 37.615437 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6