1-(propan-2-yl)-4-{4-[2-(pyridin-2-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 599986
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CCc3ncccc3)CC2)C1)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C(C)C)N1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-15(2)23-14-16(13-18(23)24)19(25)22-11-9-21(10-12-22)8-6-17-5-3-4-7-20-17/h3-5,7,15-16H,6,8-14H2,1-2H3
• InChIKey: BFBLAZFRVUQRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-{4-[2-(pyridin-2-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-{4-[2-(pyridin-2-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-isopropyl-4-({4-[2-(2-pyridinyl)ethyl]-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): -1.1660216
• LogD (pH = 7.4): 0.021384915
• Log P: 0.10891613
• 摩尔折射率: 96.7065 cm^3
• 极化性: 37.624115 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5