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

• ChemBase编号: 478960
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-26-17(25)23-9-7-13(8-10-23)5-6-16(24)22-12-14-3-2-4-15(11-14)18(19,20)21/h2-4,11,13H,5-10,12H2,1H3,(H,22,24)
• InChIKey: ZMWDCHDMKGSIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate
• 别名: methyl 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): 2.7616906
• LogD (pH = 7.4): 2.7616906
• Log P: 2.7616909
• 摩尔折射率: 90.7461 cm^3
• 极化性: 34.11714 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7