1-(cyclohex-3-en-1-ylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 372697
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(n(ccn1)C)CN1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C16H26N4/c1-18-8-7-17-16(18)14-20-11-9-19(10-12-20)13-15-5-3-2-4-6-15/h2-3,7-8,15H,4-6,9-14H2,1H3
• InChIKey: UOAXFXWWCHLZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(1-methyl-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): -1.9720844
• LogD (pH = 7.4): -0.0182974
• Log P: 1.6924963
• 摩尔折射率: 84.6909 cm^3
• 极化性: 32.36763 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.73
• LOG S: -1.67
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4