N-(2-ethyl-6-methylphenyl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propanamide

• ChemBase编号: 433303
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n2c(nn1)cccc2)C1CN(CCC(=O)Nc2c(cccc2CC)C)CCC1
• Canonical SMILES: CCc1cccc(c1NC(=O)CCN1CCCC(C1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-3-18-9-6-8-17(2)22(18)24-21(29)12-15-27-13-7-10-19(16-27)23-26-25-20-11-4-5-14-28(20)23/h4-6,8-9,11,14,19H,3,7,10,12-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: PWSXWPUZUJHRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-6-methylphenyl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propanamide
• IUPAC传统名: N-(2-ethyl-6-methylphenyl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propanamide
• 别名: N-(2-ethyl-6-methylphenyl)-3-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.392091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.081239216
• LogD (pH = 7.4): 1.747279
• Log P: 3.1854053
• 摩尔折射率: 119.9103 cm^3
• 极化性: 44.019505 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.64
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6