3-(3-fluoro-4-phenylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 538769
• 分子式: C24H22FNO4
• 平均质量: 407.4341832
• 单一同位素质量: 407.15328641
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H22FNO4/c1-29-22-12-11-21(30-22)24(28)26-13-5-8-18(15-26)23(27)17-9-10-19(20(25)14-17)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3
• InChIKey: RXXJGFXUTDAMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.217249
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.036289
• LogD (pH = 7.4): 4.036289
• Log P: 4.036289
• 摩尔折射率: 110.4348 cm^3
• 极化性: 43.123554 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.74
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4