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

• ChemBase编号: 641794
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(Cc2ccc(C(=O)Nc3cc4c(C(=O)CC4)cc3)cc2)C(CNCC1)C
• Canonical SMILES: CC1CNCCN1Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H25N3O2/c1-15-13-23-10-11-25(15)14-16-2-4-17(5-3-16)22(27)24-19-7-8-20-18(12-19)6-9-21(20)26/h2-5,7-8,12,15,23H,6,9-11,13-14H2,1H3,(H,24,27)
• InChIKey: ZSUATDMFNZNKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4933539
• LogD (pH = 7.4): 0.7706198
• Log P: 2.7504842
• 摩尔折射率: 108.9761 cm^3
• 极化性: 41.155327 Å^3
• 极化表面积: 61.44 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: 2.94
• LOG S: -4.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4