1-[(4-chlorophenyl)methyl]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 774307
• 分子式: C20H20ClF3N4O2
• 平均质量: 440.8466096
• 单一同位素质量: 440.12268824
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(C(F)(F)F)cc(n2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Cc1nc(CNC(=O)C2CCC(=O)N(C2)Cc2ccc(cc2)Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20ClF3N4O2/c1-12-8-16(20(22,23)24)27-17(26-12)9-25-19(30)14-4-7-18(29)28(11-14)10-13-2-5-15(21)6-3-13/h2-3,5-6,8,14H,4,7,9-11H2,1H3,(H,25,30)
• InChIKey: QYFODRFMJRDNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.082451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9679408
• LogD (pH = 7.4): 2.9678664
• Log P: 2.967949
• 摩尔折射率: 104.9586 cm^3
• 极化性: 39.404102 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.37
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5