1-(2,3-difluoro-6-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 431680
• 分子式: C17H19F2NO4
• 平均质量: 339.3338664
• 单一同位素质量: 339.12821453
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1c(OC)ccc(c1F)F)C(=O)O
• InChI: InChI=1S/C17H19F2NO4/c1-3-7-17(16(22)23)8-4-9-20(10-17)15(21)13-12(24-2)6-5-11(18)14(13)19/h3,5-6H,1,4,7-10H2,2H3,(H,22,23)
• InChIKey: SDUOMPQNLJDAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(2,3-difluoro-6-methoxybenzoyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.883298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1473538
• LogD (pH = 7.4): -0.45298803
• Log P: 2.7691526
• 摩尔折射率: 83.8008 cm^3
• 极化性: 31.310177 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5