N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 706762
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(N2CCC(C(=O)N(Cc3c(OCC=C)cccc3)CC)CC2)ncccn1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-16-28-20-9-6-5-8-19(20)17-25(4-2)21(27)18-10-14-26(15-11-18)22-23-12-7-13-24-22/h3,5-9,12-13,18H,1,4,10-11,14-17H2,2H3
• InChIKey: UTGINIPZAPFIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2026942
• LogD (pH = 7.4): 3.2049167
• Log P: 3.204945
• 摩尔折射率: 112.0815 cm^3
• 极化性: 42.281704 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8