N-(2,3-dihydro-1H-inden-5-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 333821
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: C(=O)(N1C(C(=O)NCC1)c1cc(F)ccc1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H20FN3O2/c21-16-6-2-5-15(11-16)18-19(25)22-9-10-24(18)20(26)23-17-8-7-13-3-1-4-14(13)12-17/h2,5-8,11-12,18H,1,3-4,9-10H2,(H,22,25)(H,23,26)
• InChIKey: GBDSHWMHGBEBIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032475
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1347716
• LogD (pH = 7.4): 3.1347706
• Log P: 3.1347716
• 摩尔折射率: 97.6811 cm^3
• 极化性: 36.256474 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2