1-(4-chloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)piperidine

• ChemBase编号: 759448
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCc2c(C1)nc[nH]2)N1CCCCC1
• InChI: InChI=1S/C18H21ClN4O/c19-15-5-4-13(22-7-2-1-3-8-22)10-14(15)18(24)23-9-6-16-17(11-23)21-12-20-16/h4-5,10,12H,1-3,6-9,11H2,(H,20,21)
• InChIKey: SYCJXFGKUDVRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)piperidine
• IUPAC传统名: 1-(4-chloro-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)piperidine
• 别名: 5-(2-chloro-5-piperidin-1-ylbenzoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.71218
• LogD (pH = 7.4): 2.235579
• Log P: 2.252356
• 摩尔折射率: 96.6479 cm^3
• 极化性: 35.867283 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2