2-(2,4-difluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase编号: 720882
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: c1(C(NC(=O)CC2CCN(CC2)CC)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C17H22F2N2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)13-4-3-12(18)10-14(13)19/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)
• InChIKey: KNAXVMATZKGUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• IUPAC传统名: (2,4-difluorophenyl)[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• 别名: (2,4-difluorophenyl){[(1-ethyl-4-piperidinyl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2637763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80742913
• LogD (pH = 7.4): -0.81335706
• Log P: -0.80622685
• 摩尔折射率: 85.2879 cm^3
• 极化性: 32.548744 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: 2.13
• LOG S: -3.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6