3-(4-fluorophenyl)-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 746255
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-12-16-11-15(28-2)7-8-17(16)24-18(12)21(27)25-10-9-23-20(26)19(25)13-3-5-14(22)6-4-13/h3-8,11,19,24H,9-10H2,1-2H3,(H,23,26)
• InChIKey: YTLDGBATWORFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.072657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4480746
• LogD (pH = 7.4): 2.4480739
• Log P: 2.4480746
• 摩尔折射率: 102.807 cm^3
• 极化性: 39.74931 Å^3
• 极化表面积: 74.43 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: 0.14
• LOG S: -3.41
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3