1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 346019
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(CC2CC(OCC2)(C)C)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H32N2O/c1-21(2)17-20(10-16-24-21)18-23-14-12-22(13-15-23)11-6-9-19-7-4-3-5-8-19/h3-9,20H,10-18H2,1-2H3/b9-6+
• InChIKey: MZGNZPDCNTYVSW-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1797093
• LogD (pH = 7.4): 1.6356633
• Log P: 3.4906163
• 摩尔折射率: 103.3199 cm^3
• 极化性: 40.125744 Å^3
• 极化表面积: 15.71 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: 3.09
• LOG S: -3.23
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5