1-[1-(4-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]piperidine

• ChemBase编号: 557922
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c12[nH]cnc2cc(cn1)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2c(c1)nc[nH]2)N1CCCCC1
• InChI: InChI=1S/C19H22N4/c1-14(23-9-3-2-4-10-23)15-5-7-16(8-6-15)17-11-18-19(20-12-17)22-13-21-18/h5-8,11-14H,2-4,9-10H2,1H3,(H,20,21,22)
• InChIKey: GUKIHUADFSARBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]piperidine
• IUPAC传统名: 1-[1-(4-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]piperidine
• 别名: 6-[4-(1-piperidin-1-ylethyl)phenyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.879942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16809638
• LogD (pH = 7.4): 0.9293077
• Log P: 3.2648568
• 摩尔折射率: 93.0039 cm^3
• 极化性: 37.82386 Å^3
• 极化表面积: 44.81 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: 2.83
• LOG S: -2.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3