N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 369455
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-11-21-7-6-16(14)12-23(3)19(25)10-18-20(26)22-8-9-24(18)13-17-5-4-15(2)27-17/h4-7,11,18H,8-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: LJNOLCSOZHIOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.727186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5207504
• LogD (pH = 7.4): 0.4565446
• Log P: 0.4852263
• 摩尔折射率: 102.6176 cm^3
• 极化性: 39.218044 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -0.48
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6