2-{4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 345411
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-14(2)12-24-13-16(10-17(24)25)19(26)23-8-6-22(7-9-23)18-15(11-20)4-3-5-21-18/h3-5,14,16H,6-10,12-13H2,1-2H3
• InChIKey: AKCYKTNMEQSISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8776744
• LogD (pH = 7.4): 0.87854147
• Log P: 0.8785525
• 摩尔折射率: 99.0271 cm^3
• 极化性: 37.3263 Å^3
• 极化表面积: 80.54 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: 0
• Log P: 1.52
• LOG S: -3.35
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4