(2S)-2-(2,3-difluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase编号: 738264
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: c1([C@H](NC(=O)CC2CCN(CC2)CC)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N[C@@H](c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C17H22F2N2O3/c1-2-21-8-6-11(7-9-21)10-14(22)20-16(17(23)24)12-4-3-5-13(18)15(12)19/h3-5,11,16H,2,6-10H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: AICNLINCOKCYQW-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2641802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80743074
• LogD (pH = 7.4): -0.81335694
• Log P: -0.8062271
• 摩尔折射率: 85.2879 cm^3
• 极化性: 32.546673 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: 2.01
• LOG S: -3.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6