4-(3,5-dimethyl-1H-indole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 621413
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H20FN3O2/c1-12-3-8-17-16(11-12)13(2)18(24-17)21(27)25-10-9-23-20(26)19(25)14-4-6-15(22)7-5-14/h3-8,11,19,24H,9-10H2,1-2H3,(H,23,26)
• InChIKey: VBVALTSLAOSVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-indole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(3,5-dimethyl-1H-indole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.188797
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1191673
• LogD (pH = 7.4): 3.1191666
• Log P: 3.1191673
• 摩尔折射率: 101.385 cm^3
• 极化性: 38.983112 Å^3
• 极化表面积: 65.2 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: 0.68
• LOG S: -2.44
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2