1-(5-fluoro-2-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 830406
• 分子式: C17H20FNO4
• 平均质量: 321.3434032
• 单一同位素质量: 321.13763635
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H20FNO4/c1-3-7-17(16(21)22)8-4-9-19(11-17)15(20)13-10-12(18)5-6-14(13)23-2/h3,5-6,10H,1,4,7-9,11H2,2H3,(H,21,22)
• InChIKey: WBSYCNOWTUWBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-fluoro-2-methoxybenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(5-fluoro-2-methoxybenzoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.002568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1194313
• LogD (pH = 7.4): -0.5311462
• Log P: 2.6264508
• 摩尔折射率: 83.5844 cm^3
• 极化性: 31.53811 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: 2.34
• LOG S: -3.54
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5