1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 778451
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C2CN(Cc3oc(cc3)CC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-2-21-10-11-22(26-21)18-23-12-6-9-20(17-23)25-15-13-24(14-16-25)19-7-4-3-5-8-19/h3-5,7-8,10-11,20H,2,6,9,12-18H2,1H3
• InChIKey: KNIQTHMELFIOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• 别名: 1-{1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7500769
• LogD (pH = 7.4): 2.5117424
• Log P: 3.9194217
• 摩尔折射率: 108.4442 cm^3
• 极化性: 41.563156 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.39
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4