N-ethyl-2-{4-[3-(4-hydroxyphenyl)benzoyl]piperazin-1-yl}acetamide

• ChemBase编号: 452355
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H25N3O3/c1-2-22-20(26)15-23-10-12-24(13-11-23)21(27)18-5-3-4-17(14-18)16-6-8-19(25)9-7-16/h3-9,14,25H,2,10-13,15H2,1H3,(H,22,26)
• InChIKey: JPEAFAHONFZGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[3-(4-hydroxyphenyl)benzoyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[3-(4-hydroxyphenyl)benzoyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(4'-hydroxy-3-biphenylyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.861743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.414581
• LogD (pH = 7.4): 1.7066716
• Log P: 1.7135426
• 摩尔折射率: 105.6491 cm^3
• 极化性: 41.44664 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.66
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5