1-[(6-ethoxypyridin-3-yl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine

• ChemBase编号: 741101
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(occ2)ccn1)N1CCN(Cc2cnc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C19H22N4O2/c1-2-24-18-4-3-15(13-21-18)14-22-8-10-23(11-9-22)19-16-6-12-25-17(16)5-7-20-19/h3-7,12-13H,2,8-11,14H2,1H3
• InChIKey: QPLWIJCMSTXATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• 别名: 4-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2607718
• LogD (pH = 7.4): 2.627233
• Log P: 2.7647126
• 摩尔折射率: 97.5154 cm^3
• 极化性: 38.014587 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.03
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5