1-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 475799
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: c1(n(ccn1)CC)CN1C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1CCN1CCN(CC1)C
• InChI: InChI=1S/C18H33N5/c1-3-22-11-8-19-18(22)16-23-9-5-4-6-17(23)7-10-21-14-12-20(2)13-15-21/h8,11,17H,3-7,9-10,12-16H2,1-2H3
• InChIKey: HZVNYUPGQNERCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine
• 别名: 1-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7110646
• LogD (pH = 7.4): -0.44386813
• Log P: 1.28568
• 摩尔折射率: 97.2746 cm^3
• 极化性: 37.818466 Å^3
• 极化表面积: 27.54 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: 1.08
• LOG S: -1.44
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6