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

• ChemBase编号: 521946
• 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)c3ncccc3)CCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H19F2N3O4/c23-17-7-6-15(10-18(17)24)30-13-16-11-20(26-31-16)22(29)27-9-3-4-14(12-27)21(28)19-5-1-2-8-25-19/h1-2,5-8,10-11,14H,3-4,9,12-13H2
• InChIKey: DGYZWRGAEYZQIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278192
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9446769
• LogD (pH = 7.4): 2.9452684
• Log P: 2.9452758
• 摩尔折射率: 106.902 cm^3
• 极化性: 39.843956 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: 2.85
• LOG S: -4.66
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6