1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 790177
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H25N5O/c1-15-4-7-20(24-14-15)22(28)9-12-27(13-10-22)21-23-11-8-19(26-21)18-6-5-16(2)25-17(18)3/h4-8,11,14,28H,9-10,12-13H2,1-3H3
• InChIKey: NZDRDWWRGNVOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9556545
• LogD (pH = 7.4): 2.5494826
• Log P: 2.5626097
• 摩尔折射率: 109.626 cm^3
• 极化性: 42.825375 Å^3
• 极化表面积: 75.03 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: 2.91
• LOG S: -4.42
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3