4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

• ChemBase编号: 736448
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1ccc2c(c1)CCC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-15-19-14-24(13-16-4-2-1-3-5-16)10-11-25(19)22(28)23-18-7-8-20-17(12-18)6-9-21(20)27/h1-5,7-8,12,19,26H,6,9-11,13-15H2,(H,23,28)
• InChIKey: WQNZTIOFKCFALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
• 别名: 4-benzyl-2-(hydroxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.772546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67697394
• LogD (pH = 7.4): 1.9999261
• Log P: 2.1293306
• 摩尔折射率: 109.684 cm^3
• 极化性: 41.40416 Å^3
• 极化表面积: 72.88 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: 1.91
• LOG S: -3.6
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4