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

• ChemBase编号: 435006
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OC)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN2O4/c1-20(12-17(23)25-2)18(24)14-5-8-16(22)21(11-14)10-9-13-3-6-15(19)7-4-13/h3-4,6-7,14H,5,8-12H2,1-2H3
• InChIKey: YAOPPJOBDLGOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3487531
• LogD (pH = 7.4): 1.3487533
• Log P: 1.3487533
• 摩尔折射率: 94.4832 cm^3
• 极化性: 36.808746 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.43
• LOG S: -2.39
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6