2-[(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]-1H-indole

• ChemBase编号: 652504
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C1CCC1
• Canonical SMILES: c1ccc2c(n1)n(C1CCN(CC1)Cc1cc3c([nH]1)cccc3)c(n2)C1CCC1
• InChI: InChI=1S/C24H27N5/c1-2-8-21-18(5-1)15-19(26-21)16-28-13-10-20(11-14-28)29-23(17-6-3-7-17)27-22-9-4-12-25-24(22)29/h1-2,4-5,8-9,12,15,17,20,26H,3,6-7,10-11,13-14,16H2
• InChIKey: ZWJHEJWTYHYGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]-1H-indole
• IUPAC传统名: 2-[(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]-1H-indole
• 别名: 2-cyclobutyl-3-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8073585
• LogD (pH = 7.4): 2.542389
• Log P: 3.7504418
• 摩尔折射率: 115.1295 cm^3
• 极化性: 46.28293 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.99
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4