1-{1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one

• ChemBase编号: 495358
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(C(=O)N2CCC(c3n(ccn3)C)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H24N4O2/c1-12(20-8-3-4-14(20)21)16(22)19-9-5-13(6-10-19)15-17-7-11-18(15)2/h7,11-13H,3-6,8-10H2,1-2H3
• InChIKey: YMKDGRBVCDGDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• 别名: 1-{1-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8666934
• LogD (pH = 7.4): -0.20343669
• Log P: -0.17080322
• 摩尔折射率: 83.4371 cm^3
• 极化性: 31.986559 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3