3-(3-fluoro-4-phenylbenzoyl)-1-(thian-4-yl)piperidine

• ChemBase编号: 581987
• 分子式: C23H26FNOS
• 平均质量: 383.5220432
• 单一同位素质量: 383.17191368
• SMILES: N1(CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C23H26FNOS/c24-22-15-18(8-9-21(22)17-5-2-1-3-6-17)23(26)19-7-4-12-25(16-19)20-10-13-27-14-11-20/h1-3,5-6,8-9,15,19-20H,4,7,10-14,16H2
• InChIKey: OCUVRPXZFSUWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(thian-4-yl)piperidine
• 别名: (2-fluoro-4-biphenylyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.323494
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6830821
• LogD (pH = 7.4): 3.3304977
• Log P: 4.8160143
• 摩尔折射率: 111.8388 cm^3
• 极化性: 44.39293 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.39
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4