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

• ChemBase编号: 775327
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)15-5-3-4-13(10-15)11-24-12-14(8-9-17(24)25)18(26)23-16-6-1-2-7-16/h3-5,10,14,16H,1-2,6-9,11-12H2,(H,23,26)
• InChIKey: MBFHDWTVOKROHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.841044
• LogD (pH = 7.4): 2.8410442
• Log P: 2.8410444
• 摩尔折射率: 91.5599 cm^3
• 极化性: 34.475574 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4