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

• ChemBase编号: 774445
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)O)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H30N4O4/c1-32-22-9-8-18(16-21(22)30)17-28-14-11-20(12-15-28)29-23(10-13-26-29)27-25(31)24(33-2)19-6-4-3-5-7-19/h3-10,13,16,20,24,30H,11-12,14-15,17H2,1-2H3,(H,27,31)
• InChIKey: NBLMHKWAEWIJMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.51060116
• LogD (pH = 7.4): 2.2377846
• Log P: 2.7804577
• 摩尔折射率: 138.3968 cm^3
• 极化性: 48.625595 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.58
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6