1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 842833
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c([nH]cc1C)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4/c1-14-12-19-18(20-14)13-21-6-8-22(9-7-21)17-10-15-4-2-3-5-16(15)11-17/h2-5,12,17H,6-11,13H2,1H3,(H,19,20)
• InChIKey: USWWNINOJMGQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.010566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4019088
• LogD (pH = 7.4): 0.8131522
• Log P: 1.9606186
• 摩尔折射率: 89.8715 cm^3
• 极化性: 34.690426 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.07
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3