N-[4-(3-methylphenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 529550
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)ncsc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cscn1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O2S/c1-16-3-2-4-19(13-16)17-5-7-20(8-6-17)25-22(27)18-9-11-26(12-10-18)23(28)21-14-29-15-24-21/h2-8,13-15,18H,9-12H2,1H3,(H,25,27)
• InChIKey: LDSRLQNPWZPIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9839401
• LogD (pH = 7.4): 3.9839406
• Log P: 3.9839406
• 摩尔折射率: 116.6028 cm^3
• 极化性: 44.764557 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4