1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 461796
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H21FN2O3/c20-15-5-7-16(8-6-15)24-11-13-2-1-9-22(10-13)19(23)17-18(14-3-4-14)25-12-21-17/h5-8,12-14H,1-4,9-11H2
• InChIKey: MVRXREGXCQOQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5193813
• LogD (pH = 7.4): 2.5193813
• Log P: 2.5193813
• 摩尔折射率: 90.5301 cm^3
• 极化性: 34.188477 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: 2.05
• LOG S: -3.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5