1-(4-fluoro-3-methylbenzoyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 675971
• 分子式: C20H21F2NO2
• 平均质量: 345.3830464
• 单一同位素质量: 345.15403536
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21F2NO2/c1-14-11-16(4-9-19(14)22)20(24)23-10-2-3-15(12-23)13-25-18-7-5-17(21)6-8-18/h4-9,11,15H,2-3,10,12-13H2,1H3
• InChIKey: BMIAZHHBVJUBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-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): 4.224432
• LogD (pH = 7.4): 4.224432
• Log P: 4.224432
• 摩尔折射率: 93.1072 cm^3
• 极化性: 34.86615 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: 3.77
• LOG S: -4.94
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4