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

• ChemBase编号: 636572
• 分子式: C16H21F2NO
• 平均质量: 281.3408464
• 单一同位素质量: 281.15912074
• SMILES: N1(C(=O)CC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2NO/c1-2-16(20)19-9-3-4-13(11-19)6-5-12-7-8-14(17)15(18)10-12/h7-8,10,13H,2-6,9,11H2,1H3
• InChIKey: XFGUAVBLTNZMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6412835
• LogD (pH = 7.4): 3.6412838
• Log P: 3.6412838
• 摩尔折射率: 75.2296 cm^3
• 极化性: 28.493446 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.19
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3