1-(4-methyl-1,3-thiazole-5-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 483574
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)c(ncs1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C24H25N3O2S/c1-16-4-3-5-20(14-16)18-6-8-21(9-7-18)26-23(28)19-10-12-27(13-11-19)24(29)22-17(2)25-15-30-22/h3-9,14-15,19H,10-13H2,1-2H3,(H,26,28)
• InChIKey: RTOPZEUSPKAAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 3.8618858
• LogD (pH = 7.4): 3.8618996
• Log P: 3.8618999
• 摩尔折射率: 121.3504 cm^3
• 极化性: 46.527416 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: 3.25
• LOG S: -6.67
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4