[1-(2,5-dimethylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 835759
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(N2CC(Cc3c(C)cccc3)(CO)CCC2)nc(ncc1C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1C)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3O/c1-15-7-4-5-8-18(15)11-20(14-24)9-6-10-23(13-20)19-16(2)12-21-17(3)22-19/h4-5,7-8,12,24H,6,9-11,13-14H2,1-3H3
• InChIKey: JTLOGRPEBOFROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,5-dimethylpyrimidin-4-yl)-3-(2-methylbenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.617819
• LogD (pH = 7.4): 4.2884426
• Log P: 4.3102307
• 摩尔折射率: 99.6536 cm^3
• 极化性: 37.271465 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: 3.2
• LOG S: -4.31
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4