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

• ChemBase编号: 375278
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24FN5/c1-14-16-11-15(20)3-4-17(16)22-18(14)12-24-7-9-25(10-8-24)13-19-21-5-6-23(19)2/h3-6,11,22H,7-10,12-13H2,1-2H3
• InChIKey: CBBJPHFYMBOZPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.079377376
• LogD (pH = 7.4): 1.950079
• Log P: 2.3394942
• 摩尔折射率: 98.6635 cm^3
• 极化性: 38.485153 Å^3
• 极化表面积: 40.09 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.03
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4