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

• ChemBase编号: 580710
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cl)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C24H27ClN4O2/c1-31-23(19-7-3-2-4-8-19)24(30)27-22-10-13-26-29(22)21-11-14-28(15-12-21)17-18-6-5-9-20(25)16-18/h2-10,13,16,21,23H,11-12,14-15,17H2,1H3,(H,27,30)
• InChIKey: ATJJFEYUUQKVSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4937752
• LogD (pH = 7.4): 3.24049
• Log P: 3.8457391
• 摩尔折射率: 134.7575 cm^3
• 极化性: 47.36109 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: 3.59
• LOG S: -5.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6