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

• ChemBase编号: 609924
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: c1(ncc(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)cn1)SC
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(nc1)SC)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3OS/c1-25-18-21-11-15(12-22-18)13-23-8-6-19(14-24,7-9-23)10-16-4-2-3-5-17(16)20/h2-5,11-12,24H,6-10,13-14H2,1H3
• InChIKey: AHYAPQMFYJCWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6840242
• LogD (pH = 7.4): 3.304882
• Log P: 3.637214
• 摩尔折射率: 106.4111 cm^3
• 极化性: 40.981255 Å^3
• 极化表面积: 49.25 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: 3.1
• LOG S: -3.59
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5