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

• ChemBase编号: 819379
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2ccc(C#N)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C18H23N5O/c1-22-17(20-21-18(22)13-24)10-14-6-8-23(9-7-14)12-16-4-2-15(11-19)3-5-16/h2-5,14,24H,6-10,12-13H2,1H3
• InChIKey: YKOFMHQHGUPGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0776088
• LogD (pH = 7.4): -0.32716513
• Log P: 0.8026782
• 摩尔折射率: 95.3449 cm^3
• 极化性: 35.514114 Å^3
• 极化表面积: 77.97 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -0.74
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 5