3-[(3-methylpiperidin-1-yl)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide

• ChemBase编号: 854793
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n2c(nn1)cccc2)NC(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nnc2n1cccc2
• InChI: InChI=1S/C20H23N5O/c1-15-6-5-10-24(13-15)14-16-7-4-8-17(12-16)19(26)21-20-23-22-18-9-2-3-11-25(18)20/h2-4,7-9,11-12,15H,5-6,10,13-14H2,1H3,(H,21,23,26)
• InChIKey: HUKDJDYHTQZUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylpiperidin-1-yl)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• IUPAC传统名: 3-[(3-methylpiperidin-1-yl)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• 别名: 3-[(3-methylpiperidin-1-yl)methyl]-N-[1,2,4]triazolo[4,3-a]pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.924214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19097231
• LogD (pH = 7.4): 1.5490628
• Log P: 2.7319684
• 摩尔折射率: 106.3157 cm^3
• 极化性: 38.701523 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.44
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4