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

• ChemBase编号: 730779
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-23-11-13-25(14-12-23)20-9-7-17(8-10-20)22(26)24(2)21-15-18-5-3-4-6-19(18)16-21/h3-10,21H,11-16H2,1-2H3
• InChIKey: SBOMNUHEQFIJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0969812
• LogD (pH = 7.4): 2.819192
• Log P: 3.3391917
• 摩尔折射率: 107.7559 cm^3
• 极化性: 40.54881 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3