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

• ChemBase编号: 704142
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N1(C(=O)CCC(C(=O)NCC(=O)OC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-24-16(22)10-19-17(23)13-4-7-15(21)20(11-13)9-8-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,23)
• InChIKey: YYZBGVKANGVYLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.227644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.125077
• LogD (pH = 7.4): 1.1250715
• Log P: 1.1250772
• 摩尔折射率: 89.5865 cm^3
• 极化性: 34.97854 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: 1.89
• LOG S: -3.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6