N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 835328
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-16(2)15-26-20-6-4-3-5-19(20)23-21(25)24-13-9-18(10-14-24)17-7-11-22-12-8-17/h3-8,11-12,18H,1,9-10,13-15H2,2H3,(H,23,25)
• InChIKey: ZEOXRKPIUXSBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.080078
• LogD (pH = 7.4): 3.1934896
• Log P: 3.1952193
• 摩尔折射率: 103.9277 cm^3
• 极化性: 39.477364 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5