5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one

• ChemBase编号: 553309
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n2c(nn1)cccc2)CN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1nnc2n1cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)7-6-10-19(3)11-9-18(24)22(14-19)13-17-21-20-16-8-4-5-12-23(16)17/h4-5,7-8,12H,6,9-11,13-14H2,1-3H3
• InChIKey: AWRQDVDJIMZINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.114701
• LogD (pH = 7.4): 2.1148136
• Log P: 2.114815
• 摩尔折射率: 98.4621 cm^3
• 极化性: 36.581425 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.17
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5