N-[3-(3-chlorophenyl)phenyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 544375
• 分子式: C23H21ClN2O2S
• 平均质量: 424.94304
• 单一同位素质量: 424.1012266
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cscc1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H21ClN2O2S/c24-20-5-1-3-17(13-20)18-4-2-6-21(14-18)25-22(27)16-7-10-26(11-8-16)23(28)19-9-12-29-15-19/h1-6,9,12-16H,7-8,10-11H2,(H,25,27)
• InChIKey: JGOFNUOGGPJPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-(3-thienylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.810363
• LogD (pH = 7.4): 4.810363
• Log P: 4.810363
• 摩尔折射率: 118.6358 cm^3
• 极化性: 45.73661 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -7.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4