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

• ChemBase编号: 862556
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O/c1-17-6-8-18(9-7-17)16-27-14-11-19(12-15-27)28-22(10-13-25-28)26-23(29)20-4-2-3-5-21(20)24/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,29)
• InChIKey: WRGIXRXGCVLBTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4293557
• LogD (pH = 7.4): 3.1362953
• Log P: 4.451027
• 摩尔折射率: 129.6579 cm^3
• 极化性: 44.74919 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: 3.42
• LOG S: -6.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5