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

• ChemBase编号: 839426
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H30N4O3/c1-19(31)22-10-6-7-20(17-22)18-29-15-12-23(13-16-29)30-24(11-14-27-30)28-26(32)25(33-2)21-8-4-3-5-9-21/h3-11,14,17,23,25H,12-13,15-16,18H2,1-2H3,(H,28,32)
• InChIKey: SSNRMMIIRZDYQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.707498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76547223
• LogD (pH = 7.4): 2.420064
• Log P: 2.799342
• 摩尔折射率: 140.3555 cm^3
• 极化性: 49.231953 Å^3
• 极化表面积: 76.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.04
• 极化表面积: 76.46 Å^2