2-methoxy-N-[1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 761499
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(CC(C)C)cc1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)18-21-8-10-22(11-9-21)19-30-16-13-23(14-17-30)31-26(12-15-28-31)29-27(32)24-6-4-5-7-25(24)33-3/h4-12,15,20,23H,13-14,16-19H2,1-3H3,(H,29,32)
• InChIKey: DRGOXHNDSUZNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• 别名: N-{1-[1-(4-isobutylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.291698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8552514
• LogD (pH = 7.4): 3.566829
• Log P: 4.8654675
• 摩尔折射率: 145.0669 cm^3
• 极化性: 50.92027 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6