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

• ChemBase编号: 521292
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(scc1CC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O2S/c1-2-14-12-23-16(19-14)9-18-17(21)13-5-3-7-20(10-13)11-15-6-4-8-22-15/h4,6,8,12-13H,2-3,5,7,9-11H2,1H3,(H,18,21)
• InChIKey: HGAMGEDFNXKSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9567545
• LogD (pH = 7.4): 0.79654896
• Log P: 1.9089792
• 摩尔折射率: 90.3048 cm^3
• 极化性: 34.917725 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.55
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6