N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 537431
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-2-15-28-20-6-4-3-5-18(20)16-25-13-10-19(11-14-25)26-21(9-12-23-26)24-22(27)17-7-8-17/h2-6,9,12,17,19H,1,7-8,10-11,13-16H2,(H,24,27)
• InChIKey: OUIVPGTYYOKALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21403803
• LogD (pH = 7.4): 1.9880838
• Log P: 2.8327613
• 摩尔折射率: 122.1665 cm^3
• 极化性: 42.28896 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: 2.58
• LOG S: -4.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8