3-(3-fluorophenoxymethyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 857794
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H23FN2O3/c1-13(2)17-10-18(25-21-17)19(23)22-8-4-5-14(11-22)12-24-16-7-3-6-15(20)9-16/h3,6-7,9-10,13-14H,4-5,8,11-12H2,1-2H3
• InChIKey: QJHXGMHRYUFAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[(3-isopropyl-5-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.227747
• LogD (pH = 7.4): 3.2277477
• Log P: 3.2277477
• 摩尔折射率: 92.962 cm^3
• 极化性: 34.903435 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5