1-tert-butyl-4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 853091
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3ncccc3Cl)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-18(2,3)23-12-13(11-15(23)24)17(25)22-9-7-21(8-10-22)16-14(19)5-4-6-20-16/h4-6,13H,7-12H2,1-3H3
• InChIKey: PUPGYZZLEQBGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(3-chloropyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(3-chloro-2-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): 1.3741806
• LogD (pH = 7.4): 1.4353154
• Log P: 1.4361575
• 摩尔折射率: 98.1717 cm^3
• 极化性: 37.398575 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: 1.67
• LOG S: -3.29
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3