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

• ChemBase编号: 549189
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C20H31N7O/c1-25-18(14-27-11-6-17(28)7-12-27)23-24-20(25)15-4-9-26(10-5-15)13-16-3-2-8-22-19(16)21/h2-3,8,15,17,28H,4-7,9-14H2,1H3,(H2,21,22)
• InChIKey: UXXJVWIPKVWIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• 别名: 1-[(5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-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: 2
• LogD (pH = 5.5): -4.182295
• LogD (pH = 7.4): -1.439909
• Log P: -0.66735417
• 摩尔折射率: 113.3563 cm^3
• 极化性: 42.094845 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.86
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5