3-[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 505232
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C21H26N4O3/c1-15-5-7-18(28-15)12-23-20(26)8-6-16-4-3-9-25(14-16)21(27)19-10-17(11-22)13-24(19)2/h5,7,10,13,16H,3-4,6,8-9,12,14H2,1-2H3,(H,23,26)
• InChIKey: BIHOCFJIMBVIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(4-cyano-1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.342623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5361446
• LogD (pH = 7.4): 1.5361444
• Log P: 1.5361447
• 摩尔折射率: 106.5375 cm^3
• 极化性: 39.775375 Å^3
• 极化表面积: 91.27 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: -0.05
• LOG S: -3.52
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 6