2,6-dimethoxy-4-[(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 576273
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(Cc2cc(c(c(c2)OC)O)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2c(Cc3ccccc3C)nc3c2nccc3)cc(c1O)OC
• InChI: InChI=1S/C28H32N4O3/c1-19-7-4-5-8-21(19)17-26-30-23-9-6-12-29-28(23)32(26)22-10-13-31(14-11-22)18-20-15-24(34-2)27(33)25(16-20)35-3/h4-9,12,15-16,22,33H,10-11,13-14,17-18H2,1-3H3
• InChIKey: WFWAGIVRNURIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-[(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2,6-dimethoxy-4-[(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2,6-dimethoxy-4-({4-[2-(2-methylbenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.351081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.688502
• LogD (pH = 7.4): 3.454653
• Log P: 4.016194
• 摩尔折射率: 136.8357 cm^3
• 极化性: 53.214893 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.07
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5