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

• ChemBase编号: 763052
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: c1(n(ccn1)C)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C17H31N5/c1-15(22-12-10-19(2)11-13-22)16-4-7-21(8-5-16)14-17-18-6-9-20(17)3/h6,9,15-16H,4-5,7-8,10-14H2,1-3H3
• InChIKey: BWJAQLHPLSRKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0707855
• LogD (pH = 7.4): -1.5024583
• Log P: 0.84411657
• 摩尔折射率: 92.5172 cm^3
• 极化性: 35.974064 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.76
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4