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

• ChemBase编号: 597404
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)SC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H25N3O3S/c1-25-16-6-7-17(18(9-16)26-2)19(24)15-5-4-8-23(13-15)12-14-10-21-20(27-3)22-11-14/h6-7,9-11,15H,4-5,8,12-13H2,1-3H3
• InChIKey: HPXIGIQJXXGTEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208574
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.810012
• LogD (pH = 7.4): 2.8984485
• Log P: 2.96605
• 摩尔折射率: 108.9413 cm^3
• 极化性: 41.826958 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.65
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4