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

• ChemBase编号: 314476
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C2CCN(CC2)CCc2ccccc2)CC1)C1CCC1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C28H37N5/c1-2-6-22(7-3-1)11-17-31-18-12-24(13-19-31)32-20-14-25(15-21-32)33-27(23-8-4-9-23)30-26-10-5-16-29-28(26)33/h1-3,5-7,10,16,23-25H,4,8-9,11-15,17-21H2
• InChIKey: TUIAFLIUAJRSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• 别名: 4-(2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl)-1'-(2-phenylethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3689163
• LogD (pH = 7.4): 1.0697322
• Log P: 4.047146
• 摩尔折射率: 134.3716 cm^3
• 极化性: 52.830402 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.52
• LOG S: -5.52
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6