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

• ChemBase编号: 479981
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H32N2O3/c1-17-7-4-5-9-19(17)12-14-23-13-6-8-18(16-23)15-22(2)20(24)10-11-21(25)26-3/h4-5,7,9,18H,6,8,10-16H2,1-3H3
• InChIKey: YQZYOEPUEHCAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]propanoate
• 别名: methyl 4-[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}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): -0.90169895
• LogD (pH = 7.4): 0.48673147
• Log P: 2.4433398
• 摩尔折射率: 104.5008 cm^3
• 极化性: 40.567436 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: 2.94
• LOG S: -3.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8