2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 426736
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(C(N2CCC(C(=O)N3CCCC3)CC2)C(=O)O)c(F)cccc1F
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(c1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C18H22F2N2O3/c19-13-4-3-5-14(20)15(13)16(18(24)25)21-10-6-12(7-11-21)17(23)22-8-1-2-9-22/h3-5,12,16H,1-2,6-11H2,(H,24,25)
• InChIKey: DNWKHNKGLGCWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,6-difluorophenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (2,6-difluorophenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.208302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6975121
• LogD (pH = 7.4): -0.8309715
• Log P: -0.6960167
• 摩尔折射率: 88.4019 cm^3
• 极化性: 33.66465 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: 2.18
• LOG S: -5.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4