3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase编号: 714060
• 分子式: C23H21FN2O3S
• 平均质量: 424.4878432
• 单一同位素质量: 424.12569176
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1cccnc1)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H21FN2O3S/c24-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(27)19-8-5-13-26(16-19)30(28,29)20-9-4-12-25-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16H2
• InChIKey: FRYLLNCSQKGLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC传统名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-ylsulfonyl]pyridine
• 别名: (2-fluoro-4-biphenylyl)[1-(3-pyridinylsulfonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.067959
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.582126
• LogD (pH = 7.4): 3.5821404
• Log P: 3.5821407
• 摩尔折射率: 113.25 cm^3
• 极化性: 45.26889 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.82
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4