1-(3-methylpyridin-4-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 668941
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(oc(cc1)CN1CCN(c2c(cncc2)C)CC1)C1OCCCC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H27N3O2/c1-16-14-21-8-7-18(16)23-11-9-22(10-12-23)15-17-5-6-20(25-17)19-4-2-3-13-24-19/h5-8,14,19H,2-4,9-13,15H2,1H3
• InChIKey: KLFZAEYRMXEVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• 别名: 1-(3-methylpyridin-4-yl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23507069
• LogD (pH = 7.4): 1.6500213
• Log P: 2.7147892
• 摩尔折射率: 99.6813 cm^3
• 极化性: 37.9559 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.78
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4