1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 865132
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H25N3O2S/c1-17(28)20-5-2-4-18(12-20)13-27-11-3-6-21(14-27)24(29)26-22-9-7-19(8-10-22)23-15-30-16-25-23/h2,4-5,7-10,12,15-16,21H,3,6,11,13-14H2,1H3,(H,26,29)
• InChIKey: HDDMQCPAMIDLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-acetylbenzyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.645634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4942281
• LogD (pH = 7.4): 3.2373297
• Log P: 3.8274786
• 摩尔折射率: 121.4813 cm^3
• 极化性: 47.26599 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6