1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 580408
• 分子式: C21H20F2N4O4
• 平均质量: 430.4047064
• 单一同位素质量: 430.14526158
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H20F2N4O4/c1-26-8-6-24-20(26)19(28)13-3-2-7-27(11-13)21(29)18-10-15(31-25-18)12-30-14-4-5-16(22)17(23)9-14/h4-6,8-10,13H,2-3,7,11-12H2,1H3
• InChIKey: AQWCZOHADNKYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6890745
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2436578
• LogD (pH = 7.4): 2.2596405
• Log P: 2.2598488
• 摩尔折射率: 106.7596 cm^3
• 极化性: 39.388447 Å^3
• 极化表面积: 90.46 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.46
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6