N-tert-butyl-3-(2-{[4-(trifluoromethyl)phenyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 576875
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H28F3N3O2/c1-19(2,3)25-18(28)26-12-4-5-14(13-26)6-11-17(27)24-16-9-7-15(8-10-16)20(21,22)23/h7-10,14H,4-6,11-13H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: WDGYMKFCUUXOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-(2-{[4-(trifluoromethyl)phenyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-tert-butyl-3-(2-{[4-(trifluoromethyl)phenyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-(tert-butyl)-3-(3-oxo-3-{[4-(trifluoromethyl)phenyl]amino}propyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.109561
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4575384
• LogD (pH = 7.4): 3.4575388
• Log P: 3.4575388
• 摩尔折射率: 103.3703 cm^3
• 极化性: 38.156826 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6