N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase编号: 727956
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C25H36N4O2/c1-19(2)8-7-9-20(3)18-28-16-13-21(14-17-28)29-24(12-15-26-29)27-25(30)22-10-5-6-11-23(22)31-4/h5-6,8,10-12,15,20-21H,7,9,13-14,16-18H2,1-4H3,(H,27,30)
• InChIKey: CDZJSAWNTQTAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide
• IUPAC传统名: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-2-methoxybenzamide
• 别名: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.291825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9193789
• LogD (pH = 7.4): 1.9955696
• Log P: 4.355434
• 摩尔折射率: 139.2093 cm^3
• 极化性: 48.528168 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8