4-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}pyridine

• ChemBase编号: 590134
• 分子式: C21H19F2N3O3
• 平均质量: 399.3906664
• 单一同位素质量: 399.13944792
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H19F2N3O3/c22-17-2-1-3-18(23)20(17)28-13-16-12-19(25-29-16)21(27)26-10-6-15(7-11-26)14-4-8-24-9-5-14/h1-5,8-9,12,15H,6-7,10-11,13H2
• InChIKey: BMYWCJXYXPFCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}pyridine
• 别名: 4-[1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7322161
• LogD (pH = 7.4): 2.8456416
• Log P: 2.8473575
• 摩尔折射率: 102.0146 cm^3
• 极化性: 37.89222 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: 1.97
• LOG S: -5.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5