N-(4-fluorophenyl)-1-(1-methyl-1H-indole-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 634495
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(F)cc3)CNCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cn(c2c1cccc2)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c1-25-13-17(16-4-2-3-5-18(16)25)21(28)26-11-10-23-12-19(26)20(27)24-15-8-6-14(22)7-9-15/h2-9,13,19,23H,10-12H2,1H3,(H,24,27)
• InChIKey: HPYQENZPGWSGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(1-methyl-1H-indole-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(1-methylindole-3-carbonyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.897313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75334674
• LogD (pH = 7.4): 2.1585052
• Log P: 2.3246913
• 摩尔折射率: 105.992 cm^3
• 极化性: 40.57827 Å^3
• 极化表面积: 66.37 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: 2
• Log P: 1.64
• LOG S: -3.37
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 3