1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 402563
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H30N4/c1-19(2)16-5-4-15(17(19)12-16)13-22-8-10-23(11-9-22)14-18-20-6-7-21(18)3/h4,6-7,16-17H,5,8-14H2,1-3H3/t16-,17-/m0/s1
• InChIKey: JMOMPIWMKXAENV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-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): -1.1918223
• LogD (pH = 7.4): 0.97543216
• Log P: 1.979602
• 摩尔折射率: 96.065 cm^3
• 极化性: 37.16733 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: 2.96
• LOG S: -3.01
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4