3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 367192
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C1CNCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCCNC1
• InChI: InChI=1S/C18H24N4O/c1-23-15-6-2-4-13(10-15)18-20-16-7-9-22(12-17(16)21-18)14-5-3-8-19-11-14/h2,4,6,10,14,19H,3,5,7-9,11-12H2,1H3,(H,20,21)
• InChIKey: ZCBKBXTYFKBPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• 别名: 2-(3-methoxyphenyl)-5-piperidin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.1945095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1853042
• LogD (pH = 7.4): -0.86591107
• Log P: 1.5770928
• 摩尔折射率: 101.8312 cm^3
• 极化性: 36.184067 Å^3
• 极化表面积: 53.18 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: 2
• Log P: 2.35
• LOG S: -2.48
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 3