1-(1-methyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 791928
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cn1cc(cc1CN1CCCC(C1)c1onc(n1)c1ccccc1)C(=O)C
• InChI: InChI=1S/C21H24N4O2/c1-15(26)18-11-19(24(2)12-18)14-25-10-6-9-17(13-25)21-22-20(23-27-21)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3
• InChIKey: LVRYBWZLSCLRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.019826
• LogD (pH = 7.4): 2.7460651
• Log P: 3.2594726
• 摩尔折射率: 116.6466 cm^3
• 极化性: 40.280006 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.27
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5