1-{5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 403283
• 分子式: C25H22FNO3S
• 平均质量: 435.5104832
• 单一同位素质量: 435.13044279
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H22FNO3S/c1-16(28)22-11-12-23(31-22)25(30)27-13-5-8-19(15-27)24(29)18-9-10-20(21(26)14-18)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3
• InChIKey: AQQHVNMSFDWMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-[5-({3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.67414
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.647391
• LogD (pH = 7.4): 4.647391
• Log P: 4.647391
• 摩尔折射率: 119.4042 cm^3
• 极化性: 46.148575 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.05
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5