methyl 3-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)propanoate

• ChemBase编号: 686133
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(CC(NC(=O)CCC(=O)OC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-23-17(22)9-8-16(21)19-15-3-2-10-20(12-15)11-13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)
• InChIKey: UNPLWZRQQOITCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)propanoate
• 别名: methyl 4-{[1-(4-chlorobenzyl)-3-piperidinyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.885008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24329264
• LogD (pH = 7.4): 1.7514716
• Log P: 1.9768714
• 摩尔折射率: 89.6727 cm^3
• 极化性: 35.23952 Å^3
• 极化表面积: 58.64 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: 3.13
• LOG S: -3.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6