1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 744880
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-15(23)21(18-5-3-2-4-6-18)9-11-22(12-10-21)20(24)19-14-16-7-8-17(19)13-16/h2-8,16-17,19H,9-14H2,1H3/t16-,17+,19-/m1/s1
• InChIKey: IQRWRJNMTYNCTB-ZIFCJYIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9269402
• LogD (pH = 7.4): 2.9269423
• Log P: 2.9269423
• 摩尔折射率: 95.8011 cm^3
• 极化性: 36.806187 Å^3
• 极化表面积: 37.38 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: 0
• Log P: 3.25
• LOG S: -4.33
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3