5-methyl-5-phenyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one

• ChemBase编号: 820017
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n2c(nn1)CCCC2)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nnc2n1CCCC2)(C)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-19(15-7-3-2-4-8-15)11-10-18(24)22(14-19)13-17-21-20-16-9-5-6-12-23(16)17/h2-4,7-8H,5-6,9-14H2,1H3
• InChIKey: IQVBUVZIWJTKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-(5,6,7,8-tetrahydro[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): 1.7020627
• LogD (pH = 7.4): 1.7024386
• Log P: 1.7024434
• 摩尔折射率: 94.6646 cm^3
• 极化性: 35.70245 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3