4-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 606666
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN(C(=O)CCN(CCOC)C)CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN(CCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-15-4-6-16(7-5-15)21-11-10-20(14-18(21)23)17(22)8-9-19(2)12-13-24-3/h4-7H,8-14H2,1-3H3
• InChIKey: FGXLYITYZUMWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[N-(2-methoxyethyl)-N-methyl-beta-alanyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305999
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.493105
• LogD (pH = 7.4): -0.83091986
• Log P: 0.6168472
• 摩尔折射率: 93.9812 cm^3
• 极化性: 36.24887 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7