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

• ChemBase编号: 489453
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2c(C#N)cccn2)CCC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H25N7O/c1-24-17(14-25-8-10-27-11-9-25)22-23-19(24)16-5-3-7-26(13-16)18-15(12-20)4-2-6-21-18/h2,4,6,16H,3,5,7-11,13-14H2,1H3
• InChIKey: SZHZOBGOVDKMQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.72812676
• LogD (pH = 7.4): 0.80262727
• Log P: 0.8036625
• 摩尔折射率: 105.4596 cm^3
• 极化性: 38.80698 Å^3
• 极化表面积: 83.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.73
• 极化表面积: 83.1 Å^2