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

• ChemBase编号: 409456
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O2/c1-2-17-32-23-10-6-3-7-19(23)18-29-15-12-20(13-16-29)30-24(11-14-27-30)28-25(31)21-8-4-5-9-22(21)26/h2-11,14,20H,1,12-13,15-18H2,(H,28,31)
• InChIKey: BCHUHYRILVWVGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8933493
• LogD (pH = 7.4): 3.66738
• Log P: 4.511184
• 摩尔折射率: 140.2426 cm^3
• 极化性: 48.944164 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: 3.62
• LOG S: -5.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8