5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]quinoxaline

• ChemBase编号: 700913
• 分子式: C27H22FN3O2
• 平均质量: 439.4808832
• 单一同位素质量: 439.16960518
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C27H22FN3O2/c28-23-16-19(11-12-21(23)18-6-2-1-3-7-18)26(32)20-8-5-15-31(17-20)27(33)22-9-4-10-24-25(22)30-14-13-29-24/h1-4,6-7,9-14,16,20H,5,8,15,17H2
• InChIKey: DEYMUHAKGITKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]quinoxaline
• IUPAC传统名: 5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]quinoxaline
• 别名: (2-fluoro-4-biphenylyl)[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.218163
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3702517
• LogD (pH = 7.4): 4.370255
• Log P: 4.3702555
• 摩尔折射率: 123.7198 cm^3
• 极化性: 49.475918 Å^3

Provided by Chembridge

• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.14