N-[3-(3-methylphenyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 640534
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: N1(C(=O)c2sccc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccs1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H24N2O2S/c1-17-6-2-7-18(14-17)19-8-3-10-21(15-19)25-23(27)20-9-4-12-26(16-20)24(28)22-11-5-13-29-22/h2-3,5-8,10-11,13-15,20H,4,9,12,16H2,1H3,(H,25,27)
• InChIKey: MOIIWOMBWXQHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.008086
• LogD (pH = 7.4): 5.008086
• Log P: 5.008086
• 摩尔折射率: 118.5023 cm^3
• 极化性: 45.65449 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: 4.8
• LOG S: -6.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4