2-(2,3-dimethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 577759
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(N2CCC(C(=O)N3CCCC3)CC2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(c1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-14-6-5-7-17(15(14)2)18(20(24)25)21-12-8-16(9-13-21)19(23)22-10-3-4-11-22/h5-7,16,18H,3-4,8-13H2,1-2H3,(H,24,25)
• InChIKey: IDEWBAMJQFULKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethylphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (2,3-dimethylphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5670788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020448277
• LogD (pH = 7.4): 0.018937578
• Log P: 0.020434197
• 摩尔折射率: 98.0515 cm^3
• 极化性: 37.74106 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.96
• LOG S: -6.31
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4