methyl 4-({1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate

• ChemBase编号: 313329
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)CCC(C(=O)NCCCC(=O)OC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-26-18(24)3-2-11-21-19(25)15-6-9-17(23)22(13-15)12-10-14-4-7-16(20)8-5-14/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,21,25)
• InChIKey: MGWOPABBUVKZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-({1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate
• 别名: methyl 4-[({1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 15.269045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.650751
• LogD (pH = 7.4): 1.6507511
• Log P: 1.6507511
• 摩尔折射率: 99.0409 cm^3
• 极化性: 38.64029 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.06
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8