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

• ChemBase编号: 464852
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: n1c(cc(nc1C)C1CCN(Cc2c(Cl)cncc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C16H19ClN4O/c1-11-19-15(8-16(22)20-11)12-3-6-21(7-4-12)10-13-2-5-18-9-14(13)17/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,19,20,22)
• InChIKey: KGFQOUPBEAQERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.63

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.693542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68675286
• LogD (pH = 7.4): 2.2826445
• Log P: 2.5828223
• 摩尔折射率: 87.2194 cm^3
• 极化性: 33.26826 Å^3
• 极化表面积: 62.14 Å^2