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

• ChemBase编号: 767150
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H20FN3O3/c22-15-6-5-7-16(12-15)27-14-20-24-18(13-28-20)21(26)25-11-4-2-9-19(25)17-8-1-3-10-23-17/h1,3,5-8,10,12-13,19H,2,4,9,11,14H2
• InChIKey: CEQZOLWFXCAPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}pyridine
• 别名: 2-[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): 3.0179827
• LogD (pH = 7.4): 3.0320625
• Log P: 3.0322452
• 摩尔折射率: 99.7072 cm^3
• 极化性: 38.140762 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: -4.86
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5