1-cyclopropanecarbonyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 476671
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1N(C(=O)C3CC3)CCCC1)C2
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CC1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(16-9-10-16)26-12-5-4-8-19(26)22(28)25-13-11-17-18(14-25)24-20(23-17)15-6-2-1-3-7-15/h1-3,6-7,16,19H,4-5,8-14H2,(H,23,24)
• InChIKey: JSWPYLGSDWLOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine
• 别名: 5-{[1-(cyclopropylcarbonyl)piperidin-2-yl]carbonyl}-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.585298
• LogD (pH = 7.4): 1.8169842
• Log P: 1.8210087
• 摩尔折射率: 116.6903 cm^3
• 极化性: 41.572315 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.48
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3