1-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-4-ethylpiperazine

• ChemBase编号: 652189
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc4c(OCO4)cc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H28N2O3/c1-2-20-7-9-21(10-8-20)13-17-5-4-16(24-17)11-15-3-6-18-19(12-15)23-14-22-18/h3,6,12,16-17H,2,4-5,7-11,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: CMSJQSSIRWAPTD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-4-ethylpiperazine
• IUPAC传统名: 1-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[(2R*,5S*)-5-(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35987148
• LogD (pH = 7.4): 1.3939428
• Log P: 2.5088208
• 摩尔折射率: 93.8462 cm^3
• 极化性: 37.09803 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.18
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5