1-[(1-methylpiperidin-4-yl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 486002
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: c1(n(cnc1)C(C)C)CN1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C18H33N5/c1-16(2)23-15-19-12-18(23)14-22-10-8-21(9-11-22)13-17-4-6-20(3)7-5-17/h12,15-17H,4-11,13-14H2,1-3H3
• InChIKey: JPDLISGWONIGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-isopropylimidazol-4-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.4303956
• LogD (pH = 7.4): -1.9850125
• Log P: 1.0477592
• 摩尔折射率: 97.8163 cm^3
• 极化性: 37.81738 Å^3
• 极化表面积: 27.54 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: 0.24
• LOG S: -0.73
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5