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

• ChemBase编号: 539939
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CCC(C(=O)N2CCCCC2)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H30N2O2/c23-19(14-18-13-15-4-5-17(18)12-15)21-10-6-16(7-11-21)20(24)22-8-2-1-3-9-22/h4-5,15-18H,1-3,6-14H2/t15-,17+,18+/m1/s1
• InChIKey: BXZAXKIRUWQCMG-NJAFHUGGSA-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-(piperidine-1-carbonyl)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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5868738
• LogD (pH = 7.4): 1.5868758
• Log P: 1.5868758
• 摩尔折射率: 95.9867 cm^3
• 极化性: 36.825363 Å^3
• 极化表面积: 40.62 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: 2.79
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3