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

• ChemBase编号: 454933
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H28N4O2/c1-21-8-7-20-19(21)15-23-11-9-22(10-12-23)14-16-5-6-18(25-16)17-4-2-3-13-24-17/h5-8,17H,2-4,9-15H2,1H3
• InChIKey: HHWJEDDAZUMZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69001913
• LogD (pH = 7.4): 1.2418756
• Log P: 1.4307655
• 摩尔折射率: 98.0896 cm^3
• 极化性: 37.897602 Å^3
• 极化表面积: 46.67 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.34
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 5