2-methoxy-2-phenyl-N-{1-[1-(prop-2-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 829514
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(ncc1)C1CCN(CC1)CC=C)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: C=CCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H26N4O2/c1-3-13-23-14-10-17(11-15-23)24-18(9-12-21-24)22-20(25)19(26-2)16-7-5-4-6-8-16/h3-9,12,17,19H,1,10-11,13-15H2,2H3,(H,22,25)
• InChIKey: BFQFLZKWGLZFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-{1-[1-(prop-2-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-{2-[1-(prop-2-en-1-yl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: N-[1-(1-allylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5204756
• LogD (pH = 7.4): 1.2471412
• Log P: 2.248471
• 摩尔折射率: 114.5028 cm^3
• 极化性: 39.34771 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7