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

• ChemBase编号: 674924
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H24N4O3/c1-15(2)14-26-18-7-4-3-6-17(18)23-20(25)24-12-8-16(9-13-24)27-19-21-10-5-11-22-19/h3-7,10-11,16H,1,8-9,12-14H2,2H3,(H,23,25)
• InChIKey: HGZAQKJDHKHARY-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-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.549179
• LogD (pH = 7.4): 2.5491753
• Log P: 2.5491896
• 摩尔折射率: 103.8935 cm^3
• 极化性: 39.281235 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6