1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 425492
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCN(CC3CCN(CC3)C)CC2)cc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C23H33N3O/c1-19-3-8-23(27-19)22-6-4-20(5-7-22)17-25-13-15-26(16-14-25)18-21-9-11-24(2)12-10-21/h3-8,21H,9-18H2,1-2H3
• InChIKey: SDNMHSWAQMSEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[4-(5-methyl-2-furyl)benzyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1318882
• LogD (pH = 7.4): -0.048627328
• Log P: 3.1562023
• 摩尔折射率: 113.5967 cm^3
• 极化性: 45.20874 Å^3
• 极化表面积: 22.86 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.71
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5