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

• ChemBase编号: 512319
• 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(cc(c2)OC)OC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C25H30N4O3/c1-31-22-14-20(15-23(17-22)32-2)18-28-12-9-21(10-13-28)29-24(8-11-26-29)27-25(30)16-19-6-4-3-5-7-19/h3-8,11,14-15,17,21H,9-10,12-13,16,18H2,1-2H3,(H,27,30)
• InChIKey: DTCBPVUTUSTIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5058661
• LogD (pH = 7.4): 2.272763
• Log P: 2.9983838
• 摩尔折射率: 136.7897 cm^3
• 极化性: 48.00331 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: 3.08
• LOG S: -5.46
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6