2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 708682
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C22H23F2N3O/c1-15-19(18-3-2-4-20(24)22(18)25-15)13-21(28)27-11-9-26(10-12-27)14-16-5-7-17(23)8-6-16/h2-8,25H,9-14H2,1H3
• InChIKey: MJRLLCDFVMMHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethanone
• 别名: 7-fluoro-3-{2-[4-(4-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.497027
• LogD (pH = 7.4): 3.3693497
• Log P: 3.4067235
• 摩尔折射率: 106.3129 cm^3
• 极化性: 41.084583 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.86
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4