2,4-dimethyl-6-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 506188
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O2/c1-12-9-17(25-13(2)24-12)19(28)26-8-4-6-15(11-26)18(27)14-5-3-7-16(10-14)20(21,22)23/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
• InChIKey: IWDXIEHWIZJRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrimidine
• 别名: {1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.253752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1050262
• LogD (pH = 7.4): 3.1051295
• Log P: 3.1051307
• 摩尔折射率: 98.4567 cm^3
• 极化性: 35.99819 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.34
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3