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

• ChemBase编号: 469092
• 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)N(CC(=O)OC)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN2O4/c1-19(11-16(22)24-2)17(23)13-5-8-15(21)20(10-13)9-12-3-6-14(18)7-4-12/h3-4,6-7,13H,5,8-11H2,1-2H3
• InChIKey: QNVUFNKKQZVEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{1-[(4-chlorophenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{1-[(4-chlorophenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: methyl N-{[1-(4-chlorobenzyl)-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): 1.060092
• LogD (pH = 7.4): 1.0600921
• Log P: 1.0600921
• 摩尔折射率: 89.7282 cm^3
• 极化性: 34.9766 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.78
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5