1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 590660
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-17-14-24(19-6-8-20(27-3)9-7-19)11-12-25(17)21(26)16-23(2)15-18-5-4-10-22-13-18/h4-10,13,17H,11-12,14-16H2,1-3H3
• InChIKey: RRZIFNWMBLOOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5359405
• LogD (pH = 7.4): 1.7273358
• Log P: 1.8125066
• 摩尔折射率: 107.5746 cm^3
• 极化性: 41.25741 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.13
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6