2-methyl-6-[1-(2-phenylpropyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 780305
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(cc(nc1C)C1CCN(CC(c2ccccc2)C)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-14(16-6-4-3-5-7-16)13-22-10-8-17(9-11-22)18-12-19(23)21-15(2)20-18/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,20,21,23)
• InChIKey: FDVFEWCAUPYRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2-phenylpropyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(2-phenylpropyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(2-phenylpropyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.708258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47368842
• LogD (pH = 7.4): 1.9574423
• Log P: 3.9076016
• 摩尔折射率: 93.7981 cm^3
• 极化性: 35.886566 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.87
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4