2-[2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 823472
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCCCC1)COc1c(CN(C(c2ncncc2)C)C)cccc1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccccc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-17(19-10-11-22-16-23-19)24(2)14-18-8-4-5-9-20(18)27-15-21(26)25-12-6-3-7-13-25/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3
• InChIKey: RHVGAILSEZLYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1773567
• LogD (pH = 7.4): 2.1302402
• Log P: 2.1769292
• 摩尔折射率: 106.1547 cm^3
• 极化性: 41.06519 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7