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

• ChemBase编号: 441225
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3cc(ncc3)C)CC2)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)22-12-15(11-17(22)23)18(24)21-8-6-20(7-9-21)16-4-5-19-14(3)10-16/h4-5,10,13,15H,6-9,11-12H2,1-3H3
• InChIKey: XZVRRUQXODIJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-isopropyl-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): -1.359444
• LogD (pH = 7.4): -1.1624132
• Log P: 0.08844877
• 摩尔折射率: 93.0067 cm^3
• 极化性: 35.40038 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: 0.5
• LOG S: -2.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3