{4-[(2-chlorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl}methanol

• ChemBase编号: 540349
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(c(c(ncn1)C)C)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O/c1-14-15(2)21-13-22-18(14)23-9-7-19(12-24,8-10-23)11-16-5-3-4-6-17(16)20/h3-6,13,24H,7-12H2,1-2H3
• InChIKey: ODDSMAKSYJGPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2606568
• LogD (pH = 7.4): 3.7251236
• Log P: 3.7361069
• 摩尔折射率: 99.5383 cm^3
• 极化性: 37.364723 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.75
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4