1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase编号: 635345
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-22-17-13-19-18(24-10-11-25-19)12-15(17)14-20-4-6-21(7-5-20)16-2-8-23-9-3-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: ZHKVOWMMEZPRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(oxan-4-yl)piperazine
• 别名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9915459
• LogD (pH = 7.4): -0.30681354
• Log P: 1.0784096
• 摩尔折射率: 96.5469 cm^3
• 极化性: 37.857998 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.68
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4