2-(methylsulfanyl)-5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 611062
• 分子式: C19H20F3N3OS
• 平均质量: 395.4418096
• 单一同位素质量: 395.12791794
• SMILES: C(c1cc(C(=O)C2CN(Cc3cnc(nc3)SC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3OS/c1-27-18-23-9-13(10-24-18)11-25-7-3-5-15(12-25)17(26)14-4-2-6-16(8-14)19(20,21)22/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: UPHMBBBVOKMBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrimidine
• 别名: (1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358992
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8287988
• LogD (pH = 7.4): 4.059395
• Log P: 4.159241
• 摩尔折射率: 101.9886 cm^3
• 极化性: 37.809837 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.9
• LOG S: -4.47
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4