ethyl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate

• ChemBase编号: 523850
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)OCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c1-2-27-18(26)24-10-8-14(9-11-24)6-7-17(25)23-13-15-4-3-5-16(12-15)19(20,21)22/h3-5,12,14H,2,6-11,13H2,1H3,(H,23,25)
• InChIKey: SUMOWDMRMAQNTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1184986
• LogD (pH = 7.4): 3.1184986
• Log P: 3.1184988
• 摩尔折射率: 95.4947 cm^3
• 极化性: 35.9334 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8