2-fluoro-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 559089
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: n1c(noc1C)C1CCN(C(=O)c2cc(c(cc2)F)O)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)c1ccc(c(c1)O)F
• InChI: InChI=1S/C15H16FN3O3/c1-9-17-14(18-22-9)10-4-6-19(7-5-10)15(21)11-2-3-12(16)13(20)8-11/h2-3,8,10,20H,4-7H2,1H3
• InChIKey: CPQICVQGVITBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-fluoro-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]phenol
• 别名: 2-fluoro-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.751824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8456379
• LogD (pH = 7.4): 1.6891708
• Log P: 1.8480515
• 摩尔折射率: 78.6045 cm^3
• 极化性: 28.521826 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2