2-methoxy-N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 638947
• 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](C(=C)C)CC2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C26H34N4O2/c1-19(2)21-10-8-20(9-11-21)18-29-16-13-22(14-17-29)30-25(12-15-27-30)28-26(31)23-6-4-5-7-24(23)32-3/h4-8,12,15,21-22H,1,9-11,13-14,16-18H2,2-3H3,(H,28,31)/t21-/m1/s1
• InChIKey: CIMJNCGZYWLORS-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[2-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• 别名: N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.291709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7156106
• LogD (pH = 7.4): 2.3159323
• Log P: 3.9090352
• 摩尔折射率: 141.6562 cm^3
• 极化性: 49.40029 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6