N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide

• ChemBase编号: 744888
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34N4O2/c1-26(2)19-9-8-18(22(26)16-19)17-29-14-11-20(12-15-29)30-24(10-13-27-30)28-25(31)21-6-4-5-7-23(21)32-3/h4-8,10,13,19-20,22H,9,11-12,14-17H2,1-3H3,(H,28,31)/t19-,22-/m0/s1
• InChIKey: XVARLJWGMJNCEL-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1718262
• LogD (pH = 7.4): 1.6119584
• Log P: 3.4908838
• 摩尔折射率: 139.8982 cm^3
• 极化性: 48.90897 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5