2-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 827494
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1ccc3c(c1)OCO3)nccc2
• InChI: InChI=1S/C29H30N4O4/c1-35-23-8-4-20(5-9-23)7-11-27-31-24-3-2-14-30-29(24)33(27)22-12-15-32(16-13-22)28(34)18-21-6-10-25-26(17-21)37-19-36-25/h2-6,8-10,14,17,22H,7,11-13,15-16,18-19H2,1H3
• InChIKey: HMPBQZUMVBFYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.587537
• LogD (pH = 7.4): 3.5885327
• Log P: 3.5885453
• 摩尔折射率: 138.0988 cm^3
• 极化性: 54.153748 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 2.59
• LOG S: -5.41
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7