4-(2,3-dihydro-1H-inden-2-yl)-N-(4-fluoro-3-methoxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 560540
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-14-17(6-7-19(20)22)23-21(26)25-10-8-24(9-11-25)18-12-15-4-2-3-5-16(15)13-18/h2-7,14,18H,8-13H2,1H3,(H,23,26)
• InChIKey: QTSQZORTRFVOKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.282861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1735508
• LogD (pH = 7.4): 2.8512707
• Log P: 3.269703
• 摩尔折射率: 104.4682 cm^3
• 极化性: 39.078213 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3