methyl 3-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]propanoate

• ChemBase编号: 638954
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-22(19(24)9-10-20(25)26-2)14-17-4-3-12-23(15-17)13-11-16-5-7-18(21)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: SEFKOBOWVPSWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]propanoate
• 别名: methyl 4-[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71611583
• LogD (pH = 7.4): 0.82542074
• Log P: 2.5339632
• 摩尔折射率: 104.2644 cm^3
• 极化性: 40.67454 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.21
• LOG S: -3.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8