N-ethyl-N-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]propanamide

• ChemBase编号: 637544
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2nccnc2)CCN(CCC(=O)N(c2ccccc2)CC)CC1
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H25N5O/c1-2-24(17-6-4-3-5-7-17)19(25)8-11-22-12-14-23(15-13-22)18-16-20-9-10-21-18/h3-7,9-10,16H,2,8,11-15H2,1H3
• InChIKey: IYRPNOLQXTUBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]propanamide
• IUPAC传统名: N-ethyl-N-phenyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]propanamide
• 别名: N-ethyl-N-phenyl-3-(4-pyrazin-2-ylpiperazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 19.852882
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53431666
• LogD (pH = 7.4): 1.1032943
• Log P: 1.4576939
• 摩尔折射率: 99.4622 cm^3
• 极化性: 37.83706 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6