1-{4-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]piperazin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 448938
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)Cn2cncc2)CCN(CC2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1C[C@H]2C[C@@H]1C=C2)Cn1ccnc1
• InChI: InChI=1S/C17H24N4O/c22-17(12-20-4-3-18-13-20)21-7-5-19(6-8-21)11-16-10-14-1-2-15(16)9-14/h1-4,13-16H,5-12H2/t14-,15+,16?/m1/s1
• InChIKey: SDPUILYBEIMTGA-YSPPHNQVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]piperazin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]piperazin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 1-[(1R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(1H-imidazol-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7774556
• LogD (pH = 7.4): -0.54114324
• Log P: 0.4620695
• 摩尔折射率: 87.2154 cm^3
• 极化性: 33.230034 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4