{4-[(4-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 720615
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(ncc(CN2CCC(Cc3ccc(cc3)OC)(CC2)CO)cn1)SC
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H27N3O2S/c1-25-18-5-3-16(4-6-18)11-20(15-24)7-9-23(10-8-20)14-17-12-21-19(26-2)22-13-17/h3-6,12-13,24H,7-11,14-15H2,1-2H3
• InChIKey: PKBXKJWHKMBTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol
• 别名: (4-(4-methoxybenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8461974
• LogD (pH = 7.4): 2.498971
• Log P: 2.875498
• 摩尔折射率: 108.0695 cm^3
• 极化性: 41.636604 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5