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

• ChemBase编号: 469256
• 分子式: C26H27FN4O
• 平均质量: 430.5171832
• 单一同位素质量: 430.21688972
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1c(Cc2ccc(cc2)F)nc2c1nccc2
• InChI: InChI=1S/C26H27FN4O/c1-32-23-5-2-4-20(16-23)18-30-14-11-22(12-15-30)31-25(17-19-7-9-21(27)10-8-19)29-24-6-3-13-28-26(24)31/h2-10,13,16,22H,11-12,14-15,17-18H2,1H3
• InChIKey: YTGVWWSLULPKNN-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-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-[(3-methoxyphenyl)methyl]piperidine
• 别名: 2-(4-fluorobenzyl)-3-[1-(3-methoxybenzyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3505777
• LogD (pH = 7.4): 3.075071
• Log P: 4.326684
• 摩尔折射率: 123.5668 cm^3
• 极化性: 47.972275 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5