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

• ChemBase编号: 360827
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H27N3O3/c1-16-4-3-5-22-18(16)15-24-8-6-23(7-9-24)14-17-12-20-21(13-19(17)25-2)27-11-10-26-20/h3-5,12-13H,6-11,14-15H2,1-2H3
• InChIKey: ZYZJAHBHGOWSHJ-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62357616
• LogD (pH = 7.4): 2.0510843
• Log P: 2.2189174
• 摩尔折射率: 105.0461 cm^3
• 极化性: 40.980133 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -0.38
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5