1-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 704598
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N1(Cc2oc(cc2)CC)C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCCC1CCN1CCN(CC1)C
• InChI: InChI=1S/C19H33N3O/c1-3-18-7-8-19(23-18)16-22-10-5-4-6-17(22)9-11-21-14-12-20(2)13-15-21/h7-8,17H,3-6,9-16H2,1-2H3
• InChIKey: YRTGDLCTPLHNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3859525
• LogD (pH = 7.4): -0.1587684
• Log P: 2.53283
• 摩尔折射率: 97.4121 cm^3
• 极化性: 37.872425 Å^3
• 极化表面积: 22.86 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: 2.33
• LOG S: -2.51
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 6