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

• ChemBase编号: 419881
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H28F2N2O2/c1-15(26)24-11-8-18(9-12-24)21(27)25-10-2-3-16(14-25)4-5-17-6-7-19(22)13-20(17)23/h6-7,13,16,18H,2-5,8-12,14H2,1H3
• InChIKey: HOZXIIQFXLNCDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6542668
• LogD (pH = 7.4): 2.654268
• Log P: 2.654268
• 摩尔折射率: 100.6002 cm^3
• 极化性: 38.2112 Å^3
• 极化表面积: 40.62 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: 1.39
• LOG S: -3.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4