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

• ChemBase编号: 448803
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C22H24FN3O2/c1-15-5-6-20-18(11-15)19(21(24-20)22(27)28)14-26-9-7-25(8-10-26)13-16-3-2-4-17(23)12-16/h2-6,11-12,24H,7-10,13-14H2,1H3,(H,27,28)
• InChIKey: KQDYDCDKODDZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2868032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0881156
• LogD (pH = 7.4): 1.0607634
• Log P: 1.0888156
• 摩尔折射率: 108.7412 cm^3
• 极化性: 42.239674 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5