4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 541806
• 分子式: C29H28N6O
• 平均质量: 476.57222
• 单一同位素质量: 476.23245955
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C29H28N6O/c36-29(23-10-12-24(13-11-23)34-19-5-18-31-34)33-20-15-25(16-21-33)35-27(14-9-22-6-2-1-3-7-22)32-26-8-4-17-30-28(26)35/h1-8,10-13,17-19,25H,9,14-16,20-21H2
• InChIKey: FZUYQYMJPBOZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]-1-[4-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-(2-phenylethyl)-3-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.227571
• LogD (pH = 7.4): 4.228623
• Log P: 4.2286363
• 摩尔折射率: 140.179 cm^3
• 极化性: 54.214256 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -7.73
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6