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

• ChemBase编号: 613814
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c1-14-24-11-17(12-25-14)19(27)26-10-4-5-15(13-26)8-9-16-6-2-3-7-18(16)20(21,22)23/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3
• InChIKey: GWGXEYYXBHPAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrimidine
• 别名: 2-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): 3.8557136
• LogD (pH = 7.4): 3.8557317
• Log P: 3.855732
• 摩尔折射率: 98.1028 cm^3
• 极化性: 35.86781 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: 2.75
• LOG S: -4.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5