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

• ChemBase编号: 707398
• 分子式: C15H19F2NO
• 平均质量: 267.3142664
• 单一同位素质量: 267.14347067
• SMILES: N1(C(=O)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H19F2NO/c1-11(19)18-8-2-3-13(10-18)5-4-12-6-7-14(16)15(17)9-12/h6-7,9,13H,2-5,8,10H2,1H3
• InChIKey: GNNMCRMTMCPQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-[2-(3,4-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9407477
• LogD (pH = 7.4): 2.940748
• Log P: 2.940748
• 摩尔折射率: 70.6027 cm^3
• 极化性: 26.66326 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.46
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3