{3-[(3-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 517986
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(N2CC(Cc3cc(OC)ccc3)(CO)CCC2)ccnc1SC
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)c1ccnc(n1)SC
• InChI: InChI=1S/C19H25N3O2S/c1-24-16-6-3-5-15(11-16)12-19(14-23)8-4-10-22(13-19)17-7-9-20-18(21-17)25-2/h3,5-7,9,11,23H,4,8,10,12-14H2,1-2H3
• InChIKey: KJGJTJWULLFBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.059692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.483692
• LogD (pH = 7.4): 3.7866747
• Log P: 3.79251
• 摩尔折射率: 104.1149 cm^3
• 极化性: 39.407555 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.6
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6