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

• ChemBase编号: 506808
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C20H28N2O4/c1-15-4-3-5-17(14-15)21-18(23)7-6-16-10-12-22(13-11-16)19(24)8-9-20(25)26-2/h3-5,14,16H,6-13H2,1-2H3,(H,21,23)
• InChIKey: CIEUTXYJKQUGDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0418246
• LogD (pH = 7.4): 2.0418246
• Log P: 2.0418246
• 摩尔折射率: 100.7982 cm^3
• 极化性: 38.489788 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.27
• LOG S: -4.76
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7