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

• ChemBase编号: 787814
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc4c(OCO4)cc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c1-14(22)21-8-6-20(7-9-21)12-17-4-3-16(25-17)10-15-2-5-18-19(11-15)24-13-23-18/h2,5,11,16-17H,3-4,6-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: ZCRYLXAFMKRINS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22258046
• LogD (pH = 7.4): 1.203878
• Log P: 1.3789073
• 摩尔折射率: 93.3688 cm^3
• 极化性: 36.797825 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4