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

• ChemBase编号: 326912
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C25H27N3O2S/c1-30-21-11-9-19(10-12-21)25-26-14-18(15-27-25)16-28-13-5-6-20(17-28)24(29)22-7-3-4-8-23(22)31-2/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3
• InChIKey: UMKHZTAEXBNGLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.48
• LOG S: -4.35
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 137.9432 cm^3
• 极化性: 49.56956 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.190105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.880773
• LogD (pH = 7.4): 4.397068
• Log P: 4.6269417