methyl 3-{methyl[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}propanoate

• ChemBase编号: 348754
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N(C(=O)CCC(=O)OC)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: COC(=O)CCC(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H28N2O3/c1-20(18(22)10-11-19(23)24-2)17-9-6-13-21(15-17)14-12-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: SEDLOLURFYDXQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1079944
• LogD (pH = 7.4): 0.61001945
• Log P: 1.885164
• 摩尔折射率: 94.5196 cm^3
• 极化性: 36.961903 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7