methyl 4-oxo-4-[3-(2-{[4-(trifluoromethyl)phenyl]carbamoyl}ethyl)piperidin-1-yl]butanoate

• ChemBase编号: 719630
• 分子式: C20H25F3N2O4
• 平均质量: 414.4187096
• 单一同位素质量: 414.17664195
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O4/c1-29-19(28)11-10-18(27)25-12-2-3-14(13-25)4-9-17(26)24-16-7-5-15(6-8-16)20(21,22)23/h5-8,14H,2-4,9-13H2,1H3,(H,24,26)
• InChIKey: HKDKRVIAMAMVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-[3-(2-{[4-(trifluoromethyl)phenyl]carbamoyl}ethyl)piperidin-1-yl]butanoate
• IUPAC传统名: methyl 4-oxo-4-[3-(2-{[4-(trifluoromethyl)phenyl]carbamoyl}ethyl)piperidin-1-yl]butanoate
• 别名: methyl 4-oxo-4-[3-(3-oxo-3-{[4-(trifluoromethyl)phenyl]amino}propyl)-1-piperidinyl]butanoate

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4842055
• LogD (pH = 7.4): 2.4842055
• Log P: 2.4842055
• 摩尔折射率: 101.6537 cm^3
• 极化性: 37.899666 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.1
• LOG S: -5.68
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7