1-ethyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 628629
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(C(=O)N2CCN(c3cc(ncc3)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-19-12-14(11-16(19)22)17(23)21-8-6-20(7-9-21)15-4-5-18-13(2)10-15/h4-5,10,14H,3,6-9,11-12H2,1-2H3
• InChIKey: ZVRUDNRNLRPIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(2-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.776019
• LogD (pH = 7.4): -1.5789882
• Log P: -0.32812625
• 摩尔折射率: 88.5879 cm^3
• 极化性: 33.56333 Å^3
• 极化表面积: 56.75 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: 0.16
• LOG S: -2.95
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3