1-cyclopropanecarbonyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 834940
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C(=O)(N1CCC(C(=O)NCCc2nc(cs2)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCc1scc(n1)C
• InChI: InChI=1S/C16H23N3O2S/c1-11-10-22-14(18-11)4-7-17-15(20)12-5-8-19(9-6-12)16(21)13-2-3-13/h10,12-13H,2-9H2,1H3,(H,17,20)
• InChIKey: OXSZKGDCPGTHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.394825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51122874
• LogD (pH = 7.4): 0.51151574
• Log P: 0.5115194
• 摩尔折射率: 85.1982 cm^3
• 极化性: 32.964046 Å^3
• 极化表面积: 62.3 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: 0.97
• LOG S: -2.37
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5