1-cyclopentyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 395618
• 分子式: C19H22F4N2O2
• 平均质量: 386.3837928
• 单一同位素质量: 386.16174083
• SMILES: N1(CC(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)CCC1=O)C1CCCC1
• Canonical SMILES: Fc1cc(CNC(=O)C2CCC(=O)N(C2)C2CCCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F4N2O2/c20-15-8-12(7-14(9-15)19(21,22)23)10-24-18(27)13-5-6-17(26)25(11-13)16-3-1-2-4-16/h7-9,13,16H,1-6,10-11H2,(H,24,27)
• InChIKey: CRDGLRWUOCAXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-fluoro-5-(trifluoromethyl)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.367326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.983746
• LogD (pH = 7.4): 2.9837458
• Log P: 2.9837463
• 摩尔折射率: 91.7763 cm^3
• 极化性: 34.28015 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: 3.37
• LOG S: -5.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4