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

• ChemBase编号: 631182
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(c1c(C(NC(=O)C2CCN(CC(=O)N)CC2)C)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O2/c1-11(13-4-2-3-5-14(13)17(18,19)20)22-16(25)12-6-8-23(9-7-12)10-15(21)24/h2-5,11-12H,6-10H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: ZUMQMSDFGAGOGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46595493
• LogD (pH = 7.4): 1.0984663
• Log P: 1.3699509
• 摩尔折射率: 88.0008 cm^3
• 极化性: 33.06865 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6