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

• ChemBase编号: 568047
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H30N4O3/c1-31-22-10-6-7-19(17-22)18-28-15-12-21(13-16-28)29-23(11-14-26-29)27-25(30)24(32-2)20-8-4-3-5-9-20/h3-11,14,17,21,24H,12-13,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: IFHRQSQMXRXCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7077055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3301804
• LogD (pH = 7.4): 2.0992618
• Log P: 3.084023
• 摩尔折射率: 136.4159 cm^3
• 极化性: 48.015343 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.75
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6