1-(4-fluoro-2-methylbenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 664162
• 分子式: C17H20FNO3
• 平均质量: 305.3440032
• 单一同位素质量: 305.14272173
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C17H20FNO3/c1-3-7-17(16(21)22)8-4-9-19(11-17)15(20)14-6-5-13(18)10-12(14)2/h3,5-6,10H,1,4,7-9,11H2,2H3,(H,21,22)
• InChIKey: OOSKQTSKEJHUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methylbenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-fluoro-2-methylbenzoyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(4-fluoro-2-methylbenzoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.217829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9957114
• LogD (pH = 7.4): 0.27629337
• Log P: 3.2975433
• 摩尔折射率: 82.1624 cm^3
• 极化性: 30.74463 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.49
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4