2-(3-chloro-4-fluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase编号: 393757
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: C(c1cc(c(cc1)F)Cl)(NC(=O)CC1CCN(CC1)CC)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C17H22ClFN2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)12-3-4-14(19)13(18)10-12/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)
• InChIKey: ANMZODKVLJKXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• IUPAC传统名: (3-chloro-4-fluorophenyl)[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid
• 别名: (3-chloro-4-fluorophenyl){[(1-ethyl-4-piperidinyl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2639203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34608695
• LogD (pH = 7.4): -0.35200956
• Log P: -0.34488404
• 摩尔折射率: 89.8763 cm^3
• 极化性: 34.749783 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: 2.75
• LOG S: -4.15
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6