1-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methylpiperazine

• ChemBase编号: 864022
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(occc1)c1ccc(CN2CCC(CN3CCN(CC3)C)CC2)cc1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H31N3O/c1-23-12-14-25(15-13-23)18-20-8-10-24(11-9-20)17-19-4-6-21(7-5-19)22-3-2-16-26-22/h2-7,16,20H,8-15,17-18H2,1H3
• InChIKey: GLBKPURYFMBLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methylpiperazine
• 别名: 1-({1-[4-(2-furyl)benzyl]piperidin-4-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3969753
• LogD (pH = 7.4): -0.3788625
• Log P: 2.956641
• 摩尔折射率: 108.447 cm^3
• 极化性: 43.44362 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: 2.76
• LOG S: -3.13
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5