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

• ChemBase编号: 324776
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCN(C(=O)COc2ccccc2)CC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2)COc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(16-28-20-7-2-1-3-8-20)24-11-13-25(14-12-24)22(27)23-19-10-9-17-5-4-6-18(17)15-19/h1-3,7-10,15H,4-6,11-14,16H2,(H,23,27)
• InChIKey: YFDOIVXOVPAYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9233658
• LogD (pH = 7.4): 2.9233656
• Log P: 2.9233658
• 摩尔折射率: 108.5557 cm^3
• 极化性: 40.94437 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4