4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 536629
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H25N3OS/c1-10(2)15-17-11(3)13(20-15)14(19)16-8-12-6-5-7-18(4)9-12/h10,12H,5-9H2,1-4H3,(H,16,19)
• InChIKey: RHLKNFBLBQJGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2485647
• LogD (pH = 7.4): 0.4110357
• Log P: 1.865715
• 摩尔折射率: 83.4295 cm^3
• 极化性: 31.85173 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4