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

• ChemBase编号: 644216
• 分子式: C16H18Cl2N4
• 平均质量: 337.24692
• 单一同位素质量: 336.09085196
• SMILES: c1(CN2CCC(c3nc(ncc3)C)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H18Cl2N4/c1-11-20-5-2-16(21-11)12-3-6-22(7-4-12)10-13-14(17)8-19-9-15(13)18/h2,5,8-9,12H,3-4,6-7,10H2,1H3
• InChIKey: LUZSACSWCYLVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidine
• 别名: 4-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4559865
• LogD (pH = 7.4): 2.6975844
• Log P: 2.800086
• 摩尔折射率: 89.7298 cm^3
• 极化性: 34.558468 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.17
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3