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

• ChemBase编号: 774425
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCN(Cc2cc(OCC(=C)C)ccc2)CC1)C1OCCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H28N2O3/c1-16(2)15-25-18-6-3-5-17(13-18)14-21-8-10-22(11-9-21)20(23)19-7-4-12-24-19/h3,5-6,13,19H,1,4,7-12,14-15H2,2H3
• InChIKey: BKECYANDABPJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-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): 1.2295184
• LogD (pH = 7.4): 2.2002041
• Log P: 2.2492285
• 摩尔折射率: 98.5696 cm^3
• 极化性: 38.509777 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6