5-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 485404
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(nnc1)CC1CCN(C(=O)c2cnc(C#N)cc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-13-18-7-6-17(14-23-18)21(28)26-10-8-16(9-11-26)12-20-25-24-15-27(20)19-4-2-1-3-5-19/h1-7,14-16H,8-12H2
• InChIKey: SAIHVFLNTIUDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6791397
• LogD (pH = 7.4): 1.6795878
• Log P: 1.6795936
• 摩尔折射率: 117.0991 cm^3
• 极化性: 40.142883 Å^3
• 极化表面积: 87.7 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.75
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4