5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 616890
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)SC)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H27N3O2S/c1-14-8-18(9-15(2)20(14)26-3)19(25)17-6-5-7-24(13-17)12-16-10-22-21(27-4)23-11-16/h8-11,17H,5-7,12-13H2,1-4H3
• InChIKey: MTTBGFPFKMXDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.731798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.727923
• LogD (pH = 7.4): 4.028964
• Log P: 4.150564
• 摩尔折射率: 112.5605 cm^3
• 极化性: 42.835106 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.0
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4