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

• ChemBase编号: 362623
• 分子式: C22H19F2N3O4
• 平均质量: 427.4007664
• 单一同位素质量: 427.13436254
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H19F2N3O4/c23-18-6-5-16(9-19(18)24)30-13-17-10-20(26-31-17)22(29)27-8-2-4-15(12-27)21(28)14-3-1-7-25-11-14/h1,3,5-7,9-11,15H,2,4,8,12-13H2
• InChIKey: LUMYUAGGCWGTPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.843196
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5518942
• LogD (pH = 7.4): 2.5593297
• Log P: 2.5594256
• 摩尔折射率: 107.274 cm^3
• 极化性: 39.839344 Å^3
• 极化表面积: 85.53 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: 0
• Log P: 2.44
• LOG S: -4.22
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6