5-fluoro-2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-methyl-1H-indole

• ChemBase编号: 600983
• 分子式: C21H23F2N3
• 平均质量: 355.4242264
• 单一同位素质量: 355.18600419
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C21H23F2N3/c1-15-19-12-18(23)5-6-20(19)24-21(15)14-26-9-7-25(8-10-26)13-16-3-2-4-17(22)11-16/h2-6,11-12,24H,7-10,13-14H2,1H3
• InChIKey: FMAWDPFMZXATAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-methyl-1H-indole
• 别名: 5-fluoro-2-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.012785
• LogD (pH = 7.4): 3.7469966
• Log P: 4.3038235
• 摩尔折射率: 101.7014 cm^3
• 极化性: 39.5564 Å^3
• 极化表面积: 22.27 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: 3.03
• LOG S: -3.37
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4