4-(4-fluoro-2-methylphenoxy)-1-[2-(methylamino)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 403927
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)CNC)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C16H21FN2O4/c1-11-9-12(17)3-4-13(11)23-16(15(21)22)5-7-19(8-6-16)14(20)10-18-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: KDHWGRRGXFUKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-[2-(methylamino)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-[2-(methylamino)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-(N-methylglycyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4875815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5345823
• LogD (pH = 7.4): -1.5458995
• Log P: -1.532618
• 摩尔折射率: 81.7598 cm^3
• 极化性: 31.623245 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5