1-(4-{[(2R,5S)-5-[(3-ethenylphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 349144
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc(C=C)ccc3)CC2)CC1
• Canonical SMILES: C=Cc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O2/c1-3-17-5-4-6-18(13-17)14-19-7-8-20(24-19)15-21-9-11-22(12-10-21)16(2)23/h3-6,13,19-20H,1,7-12,14-15H2,2H3/t19-,20+/m0/s1
• InChIKey: JFCFILQDZONURJ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-[(3-ethenylphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-[(3-ethenylphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[(2R*,5S*)-5-(3-vinylbenzyl)tetrahydrofuran-2-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8923634
• LogD (pH = 7.4): 2.3178542
• Log P: 2.4923759
• 摩尔折射率: 97.2882 cm^3
• 极化性: 37.838417 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5