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

• ChemBase编号: 362942
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H27N5O/c1-16(2)23-27-21-8-5-11-25-24(21)29(23)18-9-12-28(13-10-18)22(30)14-17-15-26-20-7-4-3-6-19(17)20/h3-8,11,15-16,18,26H,9-10,12-14H2,1-2H3
• InChIKey: NZQOZTCJCPUQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1855516
• LogD (pH = 7.4): 3.1863487
• Log P: 3.186359
• 摩尔折射率: 116.8337 cm^3
• 极化性: 46.73105 Å^3
• 极化表面积: 66.81 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: 2.08
• LOG S: -6.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3