4-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase编号: 785143
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)c1ccc(CN2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H24N2O3/c25-19-2-1-11-24(14-19)13-15-3-5-16(6-4-15)22(27)23-18-8-9-20-17(12-18)7-10-21(20)26/h3-6,8-9,12,19,25H,1-2,7,10-11,13-14H2,(H,23,27)
• InChIKey: MRZWDTIBAJTXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC传统名: 4-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• 别名: 4-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.54523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1922142
• LogD (pH = 7.4): 1.5661287
• Log P: 2.6453001
• 摩尔折射率: 107.3054 cm^3
• 极化性: 40.24113 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.96
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4