1-cyclohexyl-4-[3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine

• ChemBase编号: 538622
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n2c(n1)cccc2)c1ncc[nH]1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1c1[nH]ccn1)cccc2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(26-14-12-25(13-15-26)16-6-2-1-3-7-16)18-19(20-22-9-10-23-20)27-11-5-4-8-17(27)24-18/h4-5,8-11,16H,1-3,6-7,12-15H2,(H,22,23)
• InChIKey: NYVNOCGDAPQCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]piperazine
• 别名: 2-[(4-cyclohexylpiperazin-1-yl)carbonyl]-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 11.829311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81321096
• LogD (pH = 7.4): 1.1964399
• Log P: 1.9160837
• 摩尔折射率: 119.4344 cm^3
• 极化性: 41.693367 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3