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

• ChemBase编号: 655654
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C/C(=C/c1ccccc1)/C)c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-21(19-22-9-5-3-6-10-22)20-30-17-14-24(15-18-30)31-25(13-16-28-31)29-27(32)26(33-2)23-11-7-4-8-12-23/h3-13,16,19,24,26H,14-15,17-18,20H2,1-2H3,(H,29,32)/b21-19+
• InChIKey: YPMRAJXRPLBKNT-XUTLUUPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1761633
• LogD (pH = 7.4): 2.917321
• Log P: 4.094971
• 摩尔折射率: 144.5533 cm^3
• 极化性: 50.871803 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7