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

• ChemBase编号: 654900
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C25H29ClN4O/c1-17-14-19(3)20(15-18(17)2)16-29-12-9-21(10-13-29)30-24(8-11-27-30)28-25(31)22-6-4-5-7-23(22)26/h4-8,11,14-15,21H,9-10,12-13,16H2,1-3H3,(H,28,31)
• InChIKey: HZIYQSBATGNZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2641988
• LogD (pH = 7.4): 3.8454525
• Log P: 5.47787
• 摩尔折射率: 139.7403 cm^3
• 极化性: 48.278057 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5