[1-(2,5-dimethylpyrimidin-4-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 616216
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(nc(ncc1C)C)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)ncc1C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-16-14-21-17(2)22-19(16)23-12-10-20(15-24,11-13-23)9-8-18-6-4-3-5-7-18/h3-7,14,24H,8-13,15H2,1-2H3
• InChIKey: ZBPRROFSORBHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylpyrimidin-4-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylpyrimidin-4-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(2,5-dimethylpyrimidin-4-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3881898
• LogD (pH = 7.4): 4.062669
• Log P: 4.084723
• 摩尔折射率: 99.3674 cm^3
• 极化性: 37.35048 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.31
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5