N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 344924
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(c(sc1C)CNC(=O)C1CCN(Cc2occc2)CC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C18H25N3O2S/c1-3-16-17(24-13(2)20-16)11-19-18(22)14-6-8-21(9-7-14)12-15-5-4-10-23-15/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: JQJPASMBAFBAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.004008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7973382
• LogD (pH = 7.4): 0.97486866
• Log P: 1.9354094
• 摩尔折射率: 95.3566 cm^3
• 极化性: 36.673172 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: 1.79
• LOG S: -3.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6