1-[(2-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]-4-methylpiperazine

• ChemBase编号: 863117
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c2c(occ2)ccn1)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nccc2c1cco2
• InChI: InChI=1S/C19H21N3O2/c1-21-9-11-22(12-10-21)14-15-4-2-3-5-17(15)24-19-16-7-13-23-18(16)6-8-20-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: XJQHKFHEZKZNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(2-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]-4-methylpiperazine
• 别名: 4-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23967367
• LogD (pH = 7.4): 2.011863
• Log P: 2.797958
• 摩尔折射率: 93.8893 cm^3
• 极化性: 37.544228 Å^3
• 极化表面积: 41.74 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: 1.54
• LOG S: -1.86
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4