N-(1-methylpiperidin-4-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 357738
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(CC2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCC(CC1)NC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O2/c1-25-9-7-17(8-10-25)24-19(28)15-5-6-18(27)26(13-15)12-14-3-2-4-16(11-14)20(21,22)23/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,24,28)
• InChIKey: RLJGRPIQVXNPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.147852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4235793
• LogD (pH = 7.4): 0.31267342
• Log P: 1.5131485
• 摩尔折射率: 100.5978 cm^3
• 极化性: 37.824047 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5