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

• ChemBase编号: 313288
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: n1(c(nc2c1nccc2)COc1c(OC)cccc1)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1OCc1nc2c(n1C1CCN(CC1)Cc1ccc(cc1)F)nccc2
• InChI: InChI=1S/C26H27FN4O2/c1-32-23-6-2-3-7-24(23)33-18-25-29-22-5-4-14-28-26(22)31(25)21-12-15-30(16-13-21)17-19-8-10-20(27)11-9-19/h2-11,14,21H,12-13,15-18H2,1H3
• InChIKey: CEDSCOBDTNZCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[2-(2-methoxyphenoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[2-(2-methoxyphenoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(4-fluorobenzyl)-4-piperidinyl]-2-[(2-methoxyphenoxy)methyl]-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): 1.2811832
• LogD (pH = 7.4): 3.052311
• Log P: 4.009248
• 摩尔折射率: 124.807 cm^3
• 极化性: 48.72708 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.15
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6