3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}propanoic acid

• ChemBase编号: 523538
• 分子式: C16H21F2NO2
• 平均质量: 297.3402464
• 单一同位素质量: 297.15403536
• SMILES: N1(CCC(=O)O)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2NO2/c17-14-6-5-12(10-15(14)18)3-4-13-2-1-8-19(11-13)9-7-16(20)21/h5-6,10,13H,1-4,7-9,11H2,(H,20,21)
• InChIKey: OOPPGAOPZIHQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}propanoic acid
• IUPAC传统名: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}propanoic acid
• 别名: 3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6662872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69317275
• LogD (pH = 7.4): 0.69746435
• Log P: 0.69790393
• 摩尔折射率: 77.1155 cm^3
• 极化性: 29.357105 Å^3
• 极化表面积: 40.54 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: 3.61
• LOG S: -6.52
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6