N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 737587
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-2-29-20-10-8-19(9-11-20)17-26-15-14-25-23(28)21(26)16-22(27)24-13-12-18-6-4-3-5-7-18/h6,8-11,21H,2-5,7,12-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: XLHQNGKDVNIBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9091625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4709399
• LogD (pH = 7.4): 2.2289224
• Log P: 2.2559755
• 摩尔折射率: 115.1682 cm^3
• 极化性: 44.551624 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -2.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7