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

• ChemBase编号: 354252
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H33N3O4/c1-29-20-9-8-18(14-21(20)30-2)16-26-13-12-25-23(28)19(26)15-22(27)24-11-10-17-6-4-3-5-7-17/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: QCGGILLZGFLYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2353241
• LogD (pH = 7.4): 1.729579
• Log P: 1.7414963
• 摩尔折射率: 116.8828 cm^3
• 极化性: 45.235226 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -2.26
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7