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

• ChemBase编号: 337438
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(CCN(Cc2cc3c(cc2C)OCCO3)CC1)C1CCNC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-10-17-18(23-9-8-22-17)11-15(14)13-20-4-6-21(7-5-20)16-2-3-19-12-16/h10-11,16,19H,2-9,12-13H2,1H3
• InChIKey: VQSREYSTNYNRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9487898
• LogD (pH = 7.4): -2.0398588
• Log P: 1.3721145
• 摩尔折射率: 91.9404 cm^3
• 极化性: 36.09367 Å^3
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.98
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 3