1-(2,4-difluorobenzoyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 720487
• 分子式: C19H18F3NO2
• 平均质量: 349.3469296
• 单一同位素质量: 349.12896348
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C19H18F3NO2/c20-14-3-6-16(7-4-14)25-12-13-2-1-9-23(11-13)19(24)17-8-5-15(21)10-18(17)22/h3-8,10,13H,1-2,9,11-12H2
• InChIKey: MUWZNOCKQSIBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorobenzoyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(2,4-difluorobenzoyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8537128
• LogD (pH = 7.4): 3.8537128
• Log P: 3.8537128
• 摩尔折射率: 88.2824 cm^3
• 极化性: 32.85902 Å^3
• 极化表面积: 29.54 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: 2.98
• LOG S: -4.29
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4