N-(1-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 692535
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n(ncc1)C1CCN(C(Cc2nccc(c2)C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(Cc1nccc(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H31N5O/c1-19-8-12-26-22(16-19)17-20(2)29-14-10-23(11-15-29)30-24(9-13-27-30)28-25(31)18-21-6-4-3-5-7-21/h3-9,12-13,16,20,23H,10-11,14-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: USWHFCGELDQTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29599124
• LogD (pH = 7.4): 2.0315044
• Log P: 3.3445349
• 摩尔折射率: 135.3436 cm^3
• 极化性: 47.44943 Å^3
• 极化表面积: 63.05 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: 2.69
• LOG S: -5.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7