3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 843092
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H36N2O3/c1-25(2)20-8-7-19(23(25)16-20)17-27-12-9-21(10-13-27)30-22-6-4-5-18(15-22)24(28)26-11-14-29-3/h4-7,15,20-21,23H,8-14,16-17H2,1-3H3,(H,26,28)/t20-,23-/m0/s1
• InChIKey: QRKPYEDKQBSPGJ-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)oxy]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.569981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27426842
• LogD (pH = 7.4): 1.3347027
• Log P: 2.909189
• 摩尔折射率: 121.2266 cm^3
• 极化性: 46.77562 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.89
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7