5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 333981
• 分子式: C19H22ClN3OS
• 平均质量: 375.91548
• 单一同位素质量: 375.11721102
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H22ClN3OS/c1-13-8-16(20)5-6-17(13)18(24)15-4-3-7-23(12-15)11-14-9-21-19(25-2)22-10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
• InChIKey: ZONFRDFUJCNVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: (4-chloro-2-methylphenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.556877
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0509536
• LogD (pH = 7.4): 4.2951646
• Log P: 4.3988585
• 摩尔折射率: 105.8609 cm^3
• 极化性: 40.4195 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4