2-propyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 408002
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N3OS2/c1-2-4-16-19-15(12-23-16)17(21)18-13-6-8-20(9-7-13)11-14-5-3-10-22-14/h3,5,10,12-13H,2,4,6-9,11H2,1H3,(H,18,21)
• InChIKey: XCGBUAIPMTUGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.732652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2267705
• LogD (pH = 7.4): 1.9910063
• Log P: 3.0245352
• 摩尔折射率: 95.4917 cm^3
• 极化性: 36.505028 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6