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

• ChemBase编号: 638037
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H30N2O2/c22-18-5-9-20(10-6-18)17-3-7-21(8-4-17)19(23)13-16-12-14-1-2-15(16)11-14/h1-2,14-18,22H,3-13H2/t14-,15+,16+/m1/s1
• InChIKey: FLQQKOAUVYWUQM-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-hydroxypiperidin-1-yl)piperidin-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-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8661647
• LogD (pH = 7.4): -1.30621
• Log P: 0.3678552
• 摩尔折射率: 93.0226 cm^3
• 极化性: 35.9205 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3