3-(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol

• ChemBase编号: 328236
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCN(CC1)C(C)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)24-9-6-16(7-10-24)13-25-11-8-19-20(23-14-22-19)21(25)17-4-3-5-18(26)12-17/h3-5,12,14-16,21,26H,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: NLKMZZWVLXXJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• IUPAC传统名: 3-{5-[(1-isopropylpiperidin-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-{5-[(1-isopropylpiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.2409935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4087484
• LogD (pH = 7.4): -0.027717402
• Log P: 1.6354078
• 摩尔折射率: 106.1061 cm^3
• 极化性: 40.957996 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 2.04
• LOG S: -2.95
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4