1-(1-cyclobutanecarbonylpiperidin-4-yl)-2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazole

• ChemBase编号: 769407
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)C2CCC2)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCC1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-31-24-12-5-2-7-19(24)13-14-25-27-22-10-3-4-11-23(22)29(25)21-15-17-28(18-16-21)26(30)20-8-6-9-20/h2-5,7,10-12,20-21H,6,8-9,13-18H2,1H3
• InChIKey: WGQHVMVXISOFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-2-[2-(2-methoxyphenyl)ethyl]-1,3-benzodiazole
• 别名: 1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-2-[2-(2-methoxyphenyl)ethyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.63768
• LogD (pH = 7.4): 4.189418
• Log P: 4.2055473
• 摩尔折射率: 121.8145 cm^3
• 极化性: 48.47174 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5