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

• ChemBase编号: 495635
• 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(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H21F2N3O4/c23-16-4-3-5-17(24)21(16)30-13-15-12-19(26-31-15)22(29)27-10-7-14(8-11-27)20(28)18-6-1-2-9-25-18/h1-6,9,12,14,20,28H,7-8,10-11,13H2
• InChIKey: VMIBTSSSLIMMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.323366
• LogD (pH = 7.4): 2.3720691
• Log P: 2.37273
• 摩尔折射率: 107.607 cm^3
• 极化性: 40.3918 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -5.34
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6