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

• ChemBase编号: 451425
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(n(ccn1)CCC)CN1CC(N(CC1)C(C)C)C
• Canonical SMILES: CCCn1ccnc1CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C15H28N4/c1-5-7-18-8-6-16-15(18)12-17-9-10-19(13(2)3)14(4)11-17/h6,8,13-14H,5,7,9-12H2,1-4H3
• InChIKey: FKBGIYAUMVTZHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4089775
• LogD (pH = 7.4): 0.6584287
• Log P: 2.009423
• 摩尔折射率: 80.6881 cm^3
• 极化性: 31.495052 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5