2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 388313
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)COc2ccc(CN(Cc3nccnc3)C)cc2)CCC(CC1)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-17-7-11-25(12-8-17)21(26)16-27-20-5-3-18(4-6-20)14-24(2)15-19-13-22-9-10-23-19/h3-6,9-10,13,17H,7-8,11-12,14-16H2,1-2H3
• InChIKey: YFCLSHXZHCHQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: N-methyl-1-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22573277
• LogD (pH = 7.4): 1.3155019
• Log P: 1.3833495
• 摩尔折射率: 105.2313 cm^3
• 极化性: 41.061737 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: 1.7
• LOG S: -3.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7