2-(1H-indol-3-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: 548669
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1c[nH]c3c1cccc3)nccc2
• InChI: InChI=1S/C30H31N5O2/c1-37-24-11-8-21(9-12-24)10-13-28-33-27-7-4-16-31-30(27)35(28)23-14-17-34(18-15-23)29(36)19-22-20-32-26-6-3-2-5-25(22)26/h2-9,11-12,16,20,23,32H,10,13-15,17-19H2,1H3
• InChIKey: CVYQDKAGPSKVPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0630655
• LogD (pH = 7.4): 4.064061
• Log P: 4.064074
• 摩尔折射率: 143.4184 cm^3
• 极化性: 56.924854 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -7.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6