1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 674566
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: Cc1ccccc1Cc1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)OCCO3)nccc2
• InChI: InChI=1S/C28H30N4O2/c1-20-5-2-3-6-22(20)18-27-30-24-7-4-12-29-28(24)32(27)23-10-13-31(14-11-23)19-21-8-9-25-26(17-21)34-16-15-33-25/h2-9,12,17,23H,10-11,13-16,18-19H2,1H3
• InChIKey: DUIGPYPPERSMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-(2-methylbenzyl)-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): 1.6232302
• LogD (pH = 7.4): 3.3934178
• Log P: 4.3682075
• 摩尔折射率: 132.8858 cm^3
• 极化性: 51.89108 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.16
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5