N-(furan-2-ylmethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 430480
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(CC(=O)N(Cc2occc2)Cc2ccncc2)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1ccco1)Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4O3/c1-15(2)24-10-9-22-20(26)18(24)12-19(25)23(14-17-4-3-11-27-17)13-16-5-7-21-8-6-16/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: JKGYLLYGEXMYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(2-furylmethyl)-2-(1-isopropyl-3-oxo-2-piperazinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.678244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95913064
• LogD (pH = 7.4): 0.42769444
• Log P: 0.5456266
• 摩尔折射率: 101.5941 cm^3
• 极化性: 39.367607 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.62
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7