2-(4-methylphenoxy)-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 613680
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3ccc(cc3)C)CC1)cccc2)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C26H26N4O2/c1-19-9-11-21(12-10-19)32-18-25(31)29-16-13-20(14-17-29)30-24-8-3-2-6-22(24)28-26(30)23-7-4-5-15-27-23/h2-12,15,20H,13-14,16-18H2,1H3
• InChIKey: APBFUZQJOSXHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-{4-[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}-2-(2-pyridinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 16.58545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9599912
• LogD (pH = 7.4): 3.9601517
• Log P: 3.9601536
• 摩尔折射率: 133.1635 cm^3
• 极化性: 49.46477 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.51
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5