2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 585003
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N1CCN(c2ccc(cc2)O)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N2O2/c22-18-5-3-17(4-6-18)20-7-9-21(10-8-20)19(23)13-16-12-14-1-2-15(16)11-14/h1-6,14-16,22H,7-13H2/t14-,15+,16+/m1/s1
• InChIKey: LAYCXCAUJKPXTD-PMPSAXMXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
• 别名: 4-{4-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.427932
• LogD (pH = 7.4): 2.4567046
• Log P: 2.457664
• 摩尔折射率: 92.3767 cm^3
• 极化性: 34.791138 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3