6-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 686197
• 分子式: C16H18Cl2N4O
• 平均质量: 353.24632
• 单一同位素质量: 352.08576658
• SMILES: c1(CN2CC(c3nc(nc(c3)O)C)CCC2)c(Cl)cncc1Cl
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H18Cl2N4O/c1-10-20-15(5-16(23)21-10)11-3-2-4-22(8-11)9-12-13(17)6-19-7-14(12)18/h5-7,11H,2-4,8-9H2,1H3,(H,20,21,23)
• InChIKey: HYADWJVJBJELFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3,5-dichloro-4-pyridinyl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0427027
• LogD (pH = 7.4): 3.2093425
• Log P: 3.2929502
• 摩尔折射率: 91.8702 cm^3
• 极化性: 35.19605 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.96
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3