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

• ChemBase编号: 318960
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)cccn2)CC1)CN1CCOCC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H25N7O/c1-24-17(14-25-9-11-27-12-10-25)22-23-19(24)15-4-7-26(8-5-15)18-16(13-20)3-2-6-21-18/h2-3,6,15H,4-5,7-12,14H2,1H3
• InChIKey: MBWBUSJVJZQOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.57116675
• LogD (pH = 7.4): 0.64670414
• Log P: 0.647755
• 摩尔折射率: 105.6136 cm^3
• 极化性: 38.807304 Å^3
• 极化表面积: 83.1 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: 0
• Log P: 0.67
• LOG S: -1.71
• 极化表面积: 83.1 Å^2
• 可自由旋转的化学键: 4