1-{4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 834192
• 分子式: C29H24N4O2
• 平均质量: 460.52646
• 单一同位素质量: 460.18992603
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(=O)N1CCC(CC1)n1c(nc2c1nccc2)c1cccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H24N4O2/c34-26(21-9-2-1-3-10-21)29(35)32-18-15-22(16-19-32)33-27(31-25-14-7-17-30-28(25)33)24-13-6-11-20-8-4-5-12-23(20)24/h1-14,17,22H,15-16,18-19H2
• InChIKey: DGDFNNIDBAVOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{4-[2-(naphthalen-1-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{4-[2-(1-naphthyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6146636
• LogD (pH = 7.4): 4.6147494
• Log P: 4.6147504
• 摩尔折射率: 144.547 cm^3
• 极化性: 53.94342 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.24
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4