2-[4-(dipropylamino)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 817716
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: c1(C(N2CCC(CC2)N(CCC)CCC)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: CCCN(C1CCN(CC1)C(c1ccc(c(c1)C)F)C(=O)O)CCC
• InChI: InChI=1S/C20H31FN2O2/c1-4-10-22(11-5-2)17-8-12-23(13-9-17)19(20(24)25)16-6-7-18(21)15(3)14-16/h6-7,14,17,19H,4-5,8-13H2,1-3H3,(H,24,25)
• InChIKey: GLOLZPMMUPYYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dipropylamino)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [4-(dipropylamino)piperidin-1-yl](4-fluoro-3-methylphenyl)acetic acid
• 别名: [4-(dipropylamino)piperidin-1-yl](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6396616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27987272
• LogD (pH = 7.4): 1.1410896
• Log P: 1.3074718
• 摩尔折射率: 99.6845 cm^3
• 极化性: 38.516075 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8