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

• ChemBase编号: 630775
• 分子式: C21H27F3N2O4
• 平均质量: 428.4452896
• 单一同位素质量: 428.19229201
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O4/c1-30-20(29)8-7-19(28)26-11-9-15(10-12-26)5-6-18(27)25-14-16-3-2-4-17(13-16)21(22,23)24/h2-4,13,15H,5-12,14H2,1H3,(H,25,27)
• InChIKey: MLCSPLWYFIEDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1131563
• LogD (pH = 7.4): 2.1131563
• Log P: 2.1131566
• 摩尔折射率: 104.7849 cm^3
• 极化性: 39.723587 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8