1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 657870
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2n3c(nn2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H20N6O/c1-14-7-8-17-21-16(13-25(17)11-14)20(27)24-9-4-5-15(12-24)19-23-22-18-6-2-3-10-26(18)19/h2-3,6-8,10-11,13,15H,4-5,9,12H2,1H3
• InChIKey: CXUXDNWVHORREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3222488
• LogD (pH = 7.4): 1.3312242
• Log P: 1.3313398
• 摩尔折射率: 105.6549 cm^3
• 极化性: 38.048466 Å^3
• 极化表面积: 67.8 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: 0
• Log P: 1.7
• LOG S: -3.28
• 极化表面积: 67.8 Å^2
• 可自由旋转的化学键: 2