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

• ChemBase编号: 506085
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)SC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnc(nc1)SC)F
• InChI: InChI=1S/C19H22FN3O2S/c1-25-17-6-5-15(20)8-16(17)18(24)14-4-3-7-23(12-14)11-13-9-21-19(26-2)22-10-13/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3
• InChIKey: HVRSVDKLKLCFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.763467
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2081149
• LogD (pH = 7.4): 3.2126455
• Log P: 3.2664232
• 摩尔折射率: 102.6945 cm^3
• 极化性: 38.979317 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: 3.29
• LOG S: -3.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4