6-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 561638
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(c(c(cc2)OC)C)OC)CCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H27N3O3/c1-13-18(25-3)8-7-16(20(13)26-4)12-23-9-5-6-15(11-23)17-10-19(24)22-14(2)21-17/h7-8,10,15H,5-6,9,11-12H2,1-4H3,(H,21,22,24)
• InChIKey: GBISTYBIZKGVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2,4-dimethoxy-3-methylbenzyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0538962
• LogD (pH = 7.4): 2.825158
• Log P: 3.5059798
• 摩尔折射率: 102.3851 cm^3
• 极化性: 39.071922 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.96
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5