1-[3-(4-fluorophenyl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 458670
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2ccc(F)cc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H22FNO3/c1-2-10-18(17(22)23)11-3-12-20(13-18)16(21)9-6-14-4-7-15(19)8-5-14/h2,4-5,7-8H,1,3,6,9-13H2,(H,22,23)
• InChIKey: IXNMWGQULYSDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(4-fluorophenyl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.294855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9794925
• LogD (pH = 7.4): 0.24212033
• Log P: 3.2088559
• 摩尔折射率: 85.7736 cm^3
• 极化性: 32.860336 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6