1-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 526046
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7O/c1-23-16(13-24-9-5-15(26)6-10-24)21-22-17(23)14-3-11-25(12-4-14)18-19-7-2-8-20-18/h2,7-8,14-15,26H,3-6,9-13H2,1H3
• InChIKey: OZAINWAFVFYJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2919843
• LogD (pH = 7.4): -0.3396483
• Log P: -0.29329056
• 摩尔折射率: 102.9955 cm^3
• 极化性: 37.85492 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.13
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4