2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 607740
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NC(CO)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-4-26-15-7-5-14(6-8-15)12-22-10-9-20-18(25)16(22)11-17(24)21-19(2,3)13-23/h5-8,16,23H,4,9-13H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: ACUFEGVHAWOEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.889713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4863389
• LogD (pH = 7.4): 0.16779597
• Log P: 0.18770656
• 摩尔折射率: 99.2445 cm^3
• 极化性: 38.79302 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8