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

• ChemBase编号: 526131
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c1(C(=O)NC2Cc3c(C2)cccc3)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1Cc2c(C1)cccc2)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H30N2O4/c1-31-22-8-9-24(32-21-10-12-28(13-11-21)26(30)17-6-7-17)23(16-22)25(29)27-20-14-18-4-2-3-5-19(18)15-20/h2-5,8-9,16-17,20-21H,6-7,10-15H2,1H3,(H,27,29)
• InChIKey: DKCZKPBMLHVVCD-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-2-yl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-2-yl)-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2,3-dihydro-1H-inden-2-yl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.826354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.878506
• LogD (pH = 7.4): 2.8785062
• Log P: 2.8785062
• 摩尔折射率: 122.4284 cm^3
• 极化性: 47.069916 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: 2.01
• LOG S: -5.93
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5