4-(2-fluoro-5-methylphenoxy)-1-(3-methylbut-2-enoyl)piperidine-4-carboxylic acid

• ChemBase编号: 388265
• 分子式: C18H22FNO4
• 平均质量: 335.3699832
• 单一同位素质量: 335.15328641
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)C
• InChI: InChI=1S/C18H22FNO4/c1-12(2)10-16(21)20-8-6-18(7-9-20,17(22)23)24-15-11-13(3)4-5-14(15)19/h4-5,10-11H,6-9H2,1-3H3,(H,22,23)
• InChIKey: TYAFUOGKMJKPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(3-methylbut-2-enoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(3-methylbut-2-enoyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(3-methylbut-2-enoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8630788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1764792
• LogD (pH = 7.4): -0.41447574
• Log P: 2.8178182
• 摩尔折射率: 88.2287 cm^3
• 极化性: 33.49966 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4