2-(4-fluorophenyl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 451683
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O3/c1-12-15(11-23-2)17(20-24-12)18(22)21-10-4-3-5-16(21)13-6-8-14(19)9-7-13/h6-9,16H,3-5,10-11H2,1-2H3
• InChIKey: LDHPNCIBCGRCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• 别名: 2-(4-fluorophenyl)-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8742802
• LogD (pH = 7.4): 2.8742802
• Log P: 2.8742802
• 摩尔折射率: 89.3578 cm^3
• 极化性: 33.08253 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4