1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 660784
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(c1c(CCNC(=O)C2CCN(CC(=O)N)CC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)14-4-2-1-3-12(14)5-8-22-16(25)13-6-9-23(10-7-13)11-15(21)24/h1-4,13H,5-11H2,(H2,21,24)(H,22,25)
• InChIKey: JTCRNOXPSQXEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.176072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.593869
• LogD (pH = 7.4): 0.9705525
• Log P: 1.242037
• 摩尔折射率: 88.337 cm^3
• 极化性: 33.070927 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7