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

• ChemBase编号: 381408
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(Cc2cc(c(c(c2)OC)OC)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2c(Cc3ccc(cc3)F)nc3c2nccc3)cc(c1OC)OC
• InChI: InChI=1S/C28H31FN4O3/c1-34-24-15-20(16-25(35-2)27(24)36-3)18-32-13-10-22(11-14-32)33-26(17-19-6-8-21(29)9-7-19)31-23-5-4-12-30-28(23)33/h4-9,12,15-16,22H,10-11,13-14,17-18H2,1-3H3
• InChIKey: KBMJNXMOMDSCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: 2-(4-fluorobenzyl)-3-[1-(3,4,5-trimethoxybenzyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4709265
• LogD (pH = 7.4): 3.2420902
• Log P: 4.0113416
• 摩尔折射率: 136.4932 cm^3
• 极化性: 53.009377 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.24
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5