2-[4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 322249
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(C(=O)N2CCN(c3c(C(=O)N)cccn3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H23N5O3/c1-2-20-11-12(10-14(20)23)17(25)22-8-6-21(7-9-22)16-13(15(18)24)4-3-5-19-16/h3-5,12H,2,6-11H2,1H3,(H2,18,24)
• InChIKey: SMVKJFLRIDHMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-{4-[(1-ethyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-piperazinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1570389
• LogD (pH = 7.4): -1.0165465
• Log P: -1.0143986
• 摩尔折射率: 93.3883 cm^3
• 极化性: 34.695797 Å^3
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.95
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4