1-[(3-methylpyridin-2-yl)methyl]-4-[(5-propylfuran-2-yl)methyl]piperazine

• ChemBase编号: 479729
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(oc(cc1)CCC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H27N3O/c1-3-5-17-7-8-18(23-17)14-21-10-12-22(13-11-21)15-19-16(2)6-4-9-20-19/h4,6-9H,3,5,10-15H2,1-2H3
• InChIKey: BNCBXEKHZKVMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(5-propylfuran-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(5-propylfuran-2-yl)methyl]piperazine
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(5-propyl-2-furyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.145455
• LogD (pH = 7.4): 2.7782364
• Log P: 3.0903552
• 摩尔折射率: 94.2911 cm^3
• 极化性: 36.4804 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -0.97
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6