2,5-dimethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 733583
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1C)C)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C19H25N3OS/c1-13-5-4-10-22(12-13)17-8-6-16(7-9-17)11-20-19(23)18-14(2)24-15(3)21-18/h6-9,13H,4-5,10-12H2,1-3H3,(H,20,23)
• InChIKey: CERGDJBAGSBQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.185332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5793338
• LogD (pH = 7.4): 3.9028127
• Log P: 3.9089868
• 摩尔折射率: 100.0213 cm^3
• 极化性: 37.363182 Å^3
• 极化表面积: 45.23 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: 3.54
• LOG S: -4.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4