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

• ChemBase编号: 439070
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCOCC1
• InChI: InChI=1S/C26H36N2O3/c1-26(2)21-7-6-20(24(26)17-21)18-27-10-8-22(9-11-27)31-23-5-3-4-19(16-23)25(29)28-12-14-30-15-13-28/h3-6,16,21-22,24H,7-15,17-18H2,1-2H3/t21-,24-/m0/s1
• InChIKey: QZXCTIBFRFRCNV-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22157301
• LogD (pH = 7.4): 1.3878624
• Log P: 2.96134
• 摩尔折射率: 124.1543 cm^3
• 极化性: 47.887817 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5