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

• ChemBase编号: 861950
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1ccccc1Cc1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)OCO3)nccc2
• InChI: InChI=1S/C27H28N4O2/c1-19-5-2-3-6-21(19)16-26-29-23-7-4-12-28-27(23)31(26)22-10-13-30(14-11-22)17-20-8-9-24-25(15-20)33-18-32-24/h2-9,12,15,22H,10-11,13-14,16-18H2,1H3
• InChIKey: OISVPMALLRUVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(1,3-benzodioxol-5-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): 1.7624422
• LogD (pH = 7.4): 3.534683
• Log P: 4.478308
• 摩尔折射率: 127.6953 cm^3
• 极化性: 50.043873 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: 4.4
• LOG S: -4.46
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5