4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 860010
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)C1CCC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2c(nc3c2nccc3)C2CCC2)cc(c1)OC
• InChI: InChI=1S/C24H30N4O2/c1-29-20-13-17(14-21(15-20)30-2)16-27-11-8-19(9-12-27)28-23(18-5-3-6-18)26-22-7-4-10-25-24(22)28/h4,7,10,13-15,18-19H,3,5-6,8-9,11-12,16H2,1-2H3
• InChIKey: PCULWPDIVXUCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• 别名: 2-cyclobutyl-3-[1-(3,5-dimethoxybenzyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6719285
• LogD (pH = 7.4): 2.4423053
• Log P: 3.416336
• 摩尔折射率: 117.0919 cm^3
• 极化性: 46.045322 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.56
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4