4-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidine

• ChemBase编号: 656923
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c1-14-17(11-24-13-25-14)19(27)26-10-4-5-15(12-26)8-9-16-6-2-3-7-18(16)20(21,22)23/h2-3,6-7,11,13,15H,4-5,8-10,12H2,1H3
• InChIKey: TYYSXPRDZXJMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 4-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidine
• 别名: 4-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5952046
• LogD (pH = 7.4): 3.5952265
• Log P: 3.5952268
• 摩尔折射率: 98.0699 cm^3
• 极化性: 35.86704 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5