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

• ChemBase编号: 696816
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H20FN3O3/c22-16-6-3-7-17(11-16)27-14-20-24-18(13-28-20)21(26)25-10-2-1-8-19(25)15-5-4-9-23-12-15/h3-7,9,11-13,19H,1-2,8,10,14H2
• InChIKey: IKIOBVWZZAWNBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.729998
• LogD (pH = 7.4): 2.7976313
• Log P: 2.798584
• 摩尔折射率: 100.1543 cm^3
• 极化性: 38.139874 Å^3
• 极化表面积: 68.46 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: 2.53
• LOG S: -3.97
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5