4-cyano-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 697485
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1cccn2c1nc(n2)C)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-15-22-18-17(8-5-11-26(18)24-15)23-19(27)25-12-9-20(14-21,10-13-25)16-6-3-2-4-7-16/h2-8,11H,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: TZFLHRLJVJWCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-phenylpiperidine-1-carboxamide
• 别名: 4-cyano-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.11617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.113758
• LogD (pH = 7.4): 3.1138198
• Log P: 3.1139023
• 摩尔折射率: 114.6664 cm^3
• 极化性: 38.09488 Å^3
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.17
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 2