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

• ChemBase编号: 818881
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-4-21-18(24)15-22-10-12-23(13-11-22)19(25)17-7-5-6-16(14-17)8-9-20(2,3)26/h5-7,14,26H,4,8-13,15H2,1-3H3,(H,21,24)
• InChIKey: ZVTXTRLUDWSJOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71879166
• LogD (pH = 7.4): 1.0271487
• Log P: 1.0329143
• 摩尔折射率: 103.7609 cm^3
• 极化性: 39.65121 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7