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

• ChemBase编号: 329453
• 分子式: C25H27N3OS
• 平均质量: 417.56638
• 单一同位素质量: 417.1874835
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cnc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C25H27N3OS/c1-18-8-3-4-10-21(18)25-26-14-19(15-27-25)16-28-13-7-9-20(17-28)24(29)22-11-5-6-12-23(22)30-2/h3-6,8,10-12,14-15,20H,7,9,13,16-17H2,1-2H3
• InChIKey: XSZAUCRPZOGUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.190105
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5791826
• LogD (pH = 7.4): 5.094024
• Log P: 5.3228326
• 摩尔折射率: 136.5212 cm^3
• 极化性: 48.843235 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: -5.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5