2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 685796
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)cccn2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C20H27N7O/c1-25-18(14-26-9-6-17(28)7-10-26)23-24-20(25)15-4-11-27(12-5-15)19-16(13-21)3-2-8-22-19/h2-3,8,15,17,28H,4-7,9-12,14H2,1H3
• InChIKey: AZLYMTPIMUPYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)nicotinonitrile

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): -0.8130584
• LogD (pH = 7.4): 0.13797392
• Log P: 0.18431507
• 摩尔折射率: 110.2634 cm^3
• 极化性: 40.573257 Å^3
• 极化表面积: 94.1 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: 0.14
• LOG S: -2.67
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 4