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

• ChemBase编号: 842366
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCC1CCCN(C1)C)C
• InChI: InChI=1S/C15H25N3OS/c1-4-13-14(20-11(2)17-13)15(19)16-8-7-12-6-5-9-18(3)10-12/h12H,4-10H2,1-3H3,(H,16,19)
• InChIKey: VILMKDIIWCPLBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.894325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6329219
• LogD (pH = 7.4): -0.27552417
• Log P: 1.7257407
• 摩尔折射率: 83.5548 cm^3
• 极化性: 31.851444 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5