5-[1-(piperidin-1-yl)ethyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 571691
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(scc1CNC(=O)c1oc(cc1)C(N1CCCCC1)C)C(C)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1csc(n1)C(C)C)N1CCCCC1
• InChI: InChI=1S/C19H27N3O2S/c1-13(2)19-21-15(12-25-19)11-20-18(23)17-8-7-16(24-17)14(3)22-9-5-4-6-10-22/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,20,23)
• InChIKey: PCECBNBPUACOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.696878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5667906
• LogD (pH = 7.4): 2.334969
• Log P: 3.0674725
• 摩尔折射率: 100.3459 cm^3
• 极化性: 38.383774 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: 3.11
• LOG S: -4.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6