1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 346570
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCN(Cc2cc(c(cc2)OCC)CC=C)CC1)C1OCCC1
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H30N2O3/c1-3-6-18-15-17(8-9-19(18)25-4-2)16-22-10-12-23(13-11-22)21(24)20-7-5-14-26-20/h3,8-9,15,20H,1,4-7,10-14,16H2,2H3
• InChIKey: OGHXNIQBKOWLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-(3-allyl-4-ethoxybenzyl)-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.92949
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.701888
• LogD (pH = 7.4): 2.679969
• Log P: 2.7299962
• 摩尔折射率: 104.1608 cm^3
• 极化性: 40.348877 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.91
• LOG S: -5.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7