2-methoxy-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 640133
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19-7-6-8-20(17-19)18-28-15-12-22(13-16-28)29-23(11-14-26-29)27-25(30)24(31-2)21-9-4-3-5-10-21/h3-11,14,17,22,24H,12-13,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: SOPAXWYJIPJUCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66634876
• LogD (pH = 7.4): 2.3409371
• Log P: 3.7551157
• 摩尔折射率: 134.9939 cm^3
• 极化性: 47.267567 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: 3.38
• LOG S: -5.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6