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

• ChemBase编号: 343460
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C17H22N2O/c1-14-3-8-17(20-14)16-6-4-15(5-7-16)13-19-11-9-18(2)10-12-19/h3-8H,9-13H2,1-2H3
• InChIKey: IGAHGSSSHZDXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.21970975
• LogD (pH = 7.4): 1.5299159
• Log P: 2.6687956
• 摩尔折射率: 83.3276 cm^3
• 极化性: 33.35303 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.26
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3