1-[2-(2,4-difluorophenyl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 571773
• 分子式: C17H19F2NO3
• 平均质量: 323.3344664
• 单一同位素质量: 323.13329991
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2c(cc(cc2)F)F)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C17H19F2NO3/c1-2-6-17(16(22)23)7-3-8-20(11-17)15(21)9-12-4-5-13(18)10-14(12)19/h2,4-5,10H,1,3,6-9,11H2,(H,22,23)
• InChIKey: XBILHRIFTGEZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0706296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4651872
• LogD (pH = 7.4): -0.21018039
• Log P: 2.9069893
• 摩尔折射率: 81.389 cm^3
• 极化性: 30.77246 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.02
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5