2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)-5-methoxybenzamide

• ChemBase编号: 332156
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c1(C(=O)NC2c3c(CC2)cccc3)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCc2c1cccc2)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H30N2O4/c1-31-20-9-11-24(32-19-12-14-28(15-13-19)26(30)18-6-7-18)22(16-20)25(29)27-23-10-8-17-4-2-3-5-21(17)23/h2-5,9,11,16,18-19,23H,6-8,10,12-15H2,1H3,(H,27,29)
• InChIKey: GZWRZQYKXCYAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-1-yl)-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2,3-dihydro-1H-inden-1-yl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.796878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0344133
• LogD (pH = 7.4): 3.0344136
• Log P: 3.0344136
• 摩尔折射率: 122.2744 cm^3
• 极化性: 47.067642 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.41
• LOG S: -5.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5