1-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 755997
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H22FN3O3/c20-14-5-4-6-16(9-14)25-13-18-21-17(12-26-18)19(24)23-10-15(11-23)22-7-2-1-3-8-22/h4-6,9,12,15H,1-3,7-8,10-11,13H2
• InChIKey: TZAFMWNQOVDQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41912445
• LogD (pH = 7.4): 1.9192363
• Log P: 2.138903
• 摩尔折射率: 93.7487 cm^3
• 极化性: 35.787285 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5