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

• ChemBase编号: 439499
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C17H21N5O/c1-21-16(12-23)19-20-17(21)15-7-4-8-22(11-15)10-14-6-3-2-5-13(14)9-18/h2-3,5-6,15,23H,4,7-8,10-12H2,1H3
• InChIKey: ACLQXJLYRXDBAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.82828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4284577
• LogD (pH = 7.4): 0.2818994
• Log P: 0.7699842
• 摩尔折射率: 90.6158 cm^3
• 极化性: 33.673645 Å^3

Provided by Chembridge

• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.08