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

• ChemBase编号: 384979
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28F2N2O/c1-15(25)23-11-8-19(9-12-23)24-10-2-3-16(14-24)4-5-17-6-7-18(21)13-20(17)22/h6-7,13,16,19H,2-5,8-12,14H2,1H3
• InChIKey: LMSOKYBLMSNHCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.46991315
• LogD (pH = 7.4): 0.598013
• Log P: 2.967554
• 摩尔折射率: 96.0538 cm^3
• 极化性: 36.64178 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4