N-[4-(3-fluorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 494520
• 分子式: C24H23FN2O2S
• 平均质量: 422.5150232
• 单一同位素质量: 422.14642721
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)sc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H23FN2O2S/c1-16-7-12-22(30-16)24(29)27-13-3-5-19(15-27)23(28)26-21-10-8-17(9-11-21)18-4-2-6-20(25)14-18/h2,4,6-12,14,19H,3,5,13,15H2,1H3,(H,26,28)
• InChIKey: PMIBUMICJPZQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.283228
• LogD (pH = 7.4): 5.2832274
• Log P: 5.283228
• 摩尔折射率: 118.7338 cm^3
• 极化性: 45.29222 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4