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

• ChemBase编号: 851686
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H27N3OS/c1-14-5-4-10-23(13-14)18-8-6-17(7-9-18)12-21-20(24)11-19-15(2)22-16(3)25-19/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,24)
• InChIKey: FWVTZNKMCHRKCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7897067
• LogD (pH = 7.4): 3.1150522
• Log P: 3.1212506
• 摩尔折射率: 103.764 cm^3
• 极化性: 39.401 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5