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

• ChemBase编号: 681437
• 分子式: C25H27N3OS
• 平均质量: 417.56638
• 单一同位素质量: 417.1874835
• SMILES: c1(ncc(CN2CC(C(=O)c3ccc(SC)cc3)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C25H27N3OS/c1-18-6-3-4-8-23(18)25-26-14-19(15-27-25)16-28-13-5-7-21(17-28)24(29)20-9-11-22(30-2)12-10-20/h3-4,6,8-12,14-15,21H,5,7,13,16-17H2,1-2H3
• InChIKey: GZDMWWMUWDXHTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.495491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2193856
• LogD (pH = 7.4): 4.9026723
• Log P: 5.3228326
• 摩尔折射率: 136.5212 cm^3
• 极化性: 48.839214 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.25
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5