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

• ChemBase编号: 616095
• 分子式: C22H21F2N3O4
• 平均质量: 429.4166464
• 单一同位素质量: 429.15001261
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H21F2N3O4/c23-18-4-1-5-19(24)21(18)30-14-17-11-20(26-31-17)22(28)27-9-6-16(7-10-27)29-13-15-3-2-8-25-12-15/h1-5,8,11-12,16H,6-7,9-10,13-14H2
• InChIKey: VLIPWUVCKRFQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2016785
• LogD (pH = 7.4): 2.2610023
• Log P: 2.2618277
• 摩尔折射率: 108.3171 cm^3
• 极化性: 40.45906 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -4.76
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7