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

• ChemBase编号: 535912
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C21H32N2O4/c1-22(20(24)8-9-21(25)27-3)16-17-10-13-23(14-11-17)15-12-18-6-4-5-7-19(18)26-2/h4-7,17H,8-16H2,1-3H3
• InChIKey: OPSZNBNXCCKZIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3810972
• LogD (pH = 7.4): 0.27996302
• Log P: 1.7306905
• 摩尔折射率: 106.0216 cm^3
• 极化性: 41.325565 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.68
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8