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

• ChemBase编号: 329806
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: COc1cccc(c1)Cc1nc2c(n1C1CCN(CC1)C(=O)Cc1c[nH]c3c1cccc3)nccc2
• InChI: InChI=1S/C29H29N5O2/c1-36-23-7-4-6-20(16-23)17-27-32-26-10-5-13-30-29(26)34(27)22-11-14-33(15-12-22)28(35)18-21-19-31-25-9-3-2-8-24(21)25/h2-10,13,16,19,22,31H,11-12,14-15,17-18H2,1H3
• InChIKey: KXYZYXIEYYZYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-(4-{2-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-2-(3-methoxybenzyl)-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): 3.6189783
• LogD (pH = 7.4): 3.6194987
• Log P: 3.6195052
• 摩尔折射率: 138.8174 cm^3
• 极化性: 55.15713 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.87
• LOG S: -6.54
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5