N-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 792609
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCC(CC1)CNC(=O)C)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H26N2O2/c1-12(20)18-11-13-4-6-19(7-5-13)17(21)10-16-9-14-2-3-15(16)8-14/h2-3,13-16H,4-11H2,1H3,(H,18,20)/t14-,15+,16+/m1/s1
• InChIKey: PHJSFSUWBMSEBB-PMPSAXMXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7998705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.51361334
• LogD (pH = 7.4): 0.5136146
• Log P: 0.5136146
• 摩尔折射率: 83.4908 cm^3
• 极化性: 32.03101 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4