N-(3-ethylphenyl)-3-[4-(pyridin-4-yl)piperazin-1-yl]propanamide

• ChemBase编号: 420493
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2ccncc2)CCN(CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-2-17-4-3-5-18(16-17)22-20(25)8-11-23-12-14-24(15-13-23)19-6-9-21-10-7-19/h3-7,9-10,16H,2,8,11-15H2,1H3,(H,22,25)
• InChIKey: WFBZEMDVRIFGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-3-[4-(pyridin-4-yl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(3-ethylphenyl)-3-[4-(pyridin-4-yl)piperazin-1-yl]propanamide
• 别名: N-(3-ethylphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.146473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38131034
• LogD (pH = 7.4): 1.4789592
• Log P: 2.8180249
• 摩尔折射率: 103.0833 cm^3
• 极化性: 38.656403 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6