2-(2,5-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid

• ChemBase编号: 436008
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: c1(C(NC(=O)CC2CCN(CC2)C(C)C)C(=O)O)c(ccc(c1)F)F
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NC(c1cc(F)ccc1F)C(=O)O)C
• InChI: InChI=1S/C18H24F2N2O3/c1-11(2)22-7-5-12(6-8-22)9-16(23)21-17(18(24)25)14-10-13(19)3-4-15(14)20/h3-4,10-12,17H,5-9H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: GXYDJUVGWNFETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid
• IUPAC传统名: (2,5-difluorophenyl)[2-(1-isopropylpiperidin-4-yl)acetamido]acetic acid
• 别名: (2,5-difluorophenyl){[(1-isopropyl-4-piperidinyl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.262343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39098033
• LogD (pH = 7.4): -0.39314997
• Log P: -0.38967705
• 摩尔折射率: 89.7067 cm^3
• 极化性: 34.37277 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6