1-(2-methoxyethyl)-4-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine

• ChemBase编号: 759239
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCN(CC1)CCOC)c1oc(cc1)C
• Canonical SMILES: COCCN1CCC(CC1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2
• InChI: InChI=1S/C20H30N4O2/c1-15-3-4-18(26-15)20-19-17(21-14-22-19)7-10-24(20)13-16-5-8-23(9-6-16)11-12-25-2/h3-4,14,16,20H,5-13H2,1-2H3,(H,21,22)
• InChIKey: RDVPCXGCZKGGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[4-(5-methylfuran-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine
• 别名: 5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(5-methyl-2-furyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.913689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.791815
• LogD (pH = 7.4): -0.7389994
• Log P: 1.2455014
• 摩尔折射率: 103.5419 cm^3
• 极化性: 39.667168 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6