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

• ChemBase编号: 475898
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C14H23N3OS/c1-3-5-13-16-12(10-19-13)14(18)15-8-11-6-4-7-17(2)9-11/h10-11H,3-9H2,1-2H3,(H,15,18)
• InChIKey: WQZJVKSCNWXONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2135493
• LogD (pH = 7.4): 0.4528845
• Log P: 1.8893381
• 摩尔折射率: 78.7084 cm^3
• 极化性: 30.092196 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: 1.63
• LOG S: -2.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5