2-(3-fluorophenyl)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 606384
• 分子式: C24H22FN5O3
• 平均质量: 447.4615832
• 单一同位素质量: 447.17066781
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H22FN5O3/c25-18-5-3-4-17(12-18)23-6-1-2-11-29(23)24(31)22-13-21(33-28-22)14-32-20-9-7-19(8-10-20)30-16-26-15-27-30/h3-5,7-10,12-13,15-16,23H,1-2,6,11,14H2
• InChIKey: YRKQIBSBODLMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 2-(3-fluorophenyl)-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6849463
• LogD (pH = 7.4): 3.6850429
• Log P: 3.685044
• 摩尔折射率: 121.1301 cm^3
• 极化性: 45.222218 Å^3
• 极化表面积: 86.28 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: 4.0
• LOG S: -5.75
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6