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

• ChemBase编号: 385949
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: COc1nc(c(s1)C(=O)NCCC1CCCN(C1)C)C
• InChI: InChI=1S/C14H23N3O2S/c1-10-12(20-14(16-10)19-3)13(18)15-7-6-11-5-4-8-17(2)9-11/h11H,4-9H2,1-3H3,(H,15,18)
• InChIKey: DTKUEECRBLZUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.355782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9298625
• LogD (pH = 7.4): -0.57254374
• Log P: 1.4287188
• 摩尔折射率: 80.4237 cm^3
• 极化性: 30.81163 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.68
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5