2-(4-benzoylpiperazin-1-yl)-N-ethylpyridine-3-carboxamide

• ChemBase编号: 314008
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-20-18(24)16-9-6-10-21-17(16)22-11-13-23(14-12-22)19(25)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3,(H,20,24)
• InChIKey: LWFQFOIHWDQAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzoylpiperazin-1-yl)-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-benzoylpiperazin-1-yl)-N-ethylpyridine-3-carboxamide
• 别名: 2-(4-benzoyl-1-piperazinyl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.21111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6779873
• LogD (pH = 7.4): 1.8152969
• Log P: 1.8173875
• 摩尔折射率: 98.3587 cm^3
• 极化性: 36.156303 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4