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

• ChemBase编号: 751087
• 分子式: C21H22F4N4O2
• 平均质量: 438.4185928
• 单一同位素质量: 438.16788884
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)Cc1cc(F)ccc1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)Cc2cccc(c2)F)nc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F4N4O2/c1-13-9-17(21(23,24)25)28-18(27-13)7-8-26-20(31)15-5-6-19(30)29(12-15)11-14-3-2-4-16(22)10-14/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,26,31)
• InChIKey: WEXHNTYFKSOFPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7414937
• LogD (pH = 7.4): 2.741511
• Log P: 2.7415118
• 摩尔折射率: 105.0696 cm^3
• 极化性: 39.067593 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6