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

• ChemBase编号: 759566
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O/c1-3-23-10-7-16(8-11-23)24-12-9-18-19(14-24)22-20(21-18)15-5-4-6-17(13-15)25-2/h4-6,13,16H,3,7-12,14H2,1-2H3,(H,21,22)
• InChIKey: XAARJGUKRKWVSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.114496
• LogD (pH = 7.4): -0.05616109
• Log P: 1.8595457
• 摩尔折射率: 112.0953 cm^3
• 极化性: 39.874218 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.25
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4