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

• ChemBase编号: 666146
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C24H27ClN4O/c1-17-7-8-18(2)19(15-17)16-28-13-10-20(11-14-28)29-23(9-12-26-29)27-24(30)21-5-3-4-6-22(21)25/h3-9,12,15,20H,10-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: SUCGNJQTTWTERN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7449654
• LogD (pH = 7.4): 3.3203802
• Log P: 4.9644485
• 摩尔折射率: 134.6991 cm^3
• 极化性: 46.513588 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: 3.87
• LOG S: -6.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5