1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 854409
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2[nH]c3c(c2C)cc(cc3)F)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F)C(=O)O
• InChI: InChI=1S/C20H23FN4O2/c1-13-10-22-25(11-13)20(19(26)27)5-7-24(8-6-20)12-18-14(2)16-9-15(21)3-4-17(16)23-18/h3-4,9-11,23H,5-8,12H2,1-2H3,(H,26,27)
• InChIKey: LAZOMBCMFAMYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5013611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31425744
• LogD (pH = 7.4): 0.3014558
• Log P: 0.31626278
• 摩尔折射率: 112.4123 cm^3
• 极化性: 39.312317 Å^3
• 极化表面积: 74.15 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -6.44
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4