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

• ChemBase编号: 570579
• 分子式: C26H31ClN4O
• 平均质量: 451.00354
• 单一同位素质量: 450.21863931
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(CC(C)C)cc1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C26H31ClN4O/c1-19(2)17-20-7-9-21(10-8-20)18-30-15-12-22(13-16-30)31-25(11-14-28-31)29-26(32)23-5-3-4-6-24(23)27/h3-11,14,19,22H,12-13,15-18H2,1-2H3,(H,29,32)
• InChIKey: MBBDMGDCWNOQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.616941
• LogD (pH = 7.4): 4.328508
• Log P: 5.6271834
• 摩尔折射率: 143.4085 cm^3
• 极化性: 50.27527 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6