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-methylbenzamide

• ChemBase编号: 510748
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34N4O/c1-18-6-4-5-7-22(18)25(31)28-24-10-13-27-30(24)21-11-14-29(15-12-21)17-19-8-9-20-16-23(19)26(20,2)3/h4-8,10,13,20-21,23H,9,11-12,14-17H2,1-3H3,(H,28,31)/t20-,23-/m0/s1
• InChIKey: KXRVXFXWXJXUEI-REWPJTCUSA-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-methylbenzamide
• 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-methylbenzamide
• 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-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.842889
• LogD (pH = 7.4): 2.2829685
• Log P: 4.1619763
• 摩尔折射率: 138.4762 cm^3
• 极化性: 48.164318 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.38
• LOG S: -6.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5