2-methoxy-2-phenyl-N-(1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 821850
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H34N4O2/c1-19-16-21(3)23(17-20(19)2)18-30-14-11-24(12-15-30)31-25(10-13-28-31)29-27(32)26(33-4)22-8-6-5-7-9-22/h5-10,13,16-17,24,26H,11-12,14-15,18H2,1-4H3,(H,29,32)
• InChIKey: OQPHMFQSXXCWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5682315
• LogD (pH = 7.4): 3.149428
• Log P: 4.7819586
• 摩尔折射率: 145.0763 cm^3
• 极化性: 50.79797 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6