2-ethyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 419916
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: N1(C(CN(Cc2c(nc[nH]2)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H26N4/c1-5-13-8-17(6-7-18(13)11(2)3)9-14-12(4)15-10-16-14/h10-11,13H,5-9H2,1-4H3,(H,15,16)
• InChIKey: ADXRIIIFZUOKAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4545507
• LogD (pH = 7.4): -0.3752987
• Log P: 1.4071438
• 摩尔折射率: 76.1848 cm^3
• 极化性: 29.654749 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.95
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4