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

• ChemBase编号: 792217
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2c3c(CC2)cccc3)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCc2c1cccc2)C1CC1
• InChI: InChI=1S/C25H28N2O3/c28-24(26-23-12-9-17-3-1-2-4-22(17)23)18-7-10-20(11-8-18)30-21-13-15-27(16-14-21)25(29)19-5-6-19/h1-4,7-8,10-11,19,21,23H,5-6,9,12-16H2,(H,26,28)
• InChIKey: BQKROUPZWGLVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1920846
• LogD (pH = 7.4): 3.192085
• Log P: 3.192085
• 摩尔折射率: 115.8112 cm^3
• 极化性: 44.543816 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5