methyl 2-[3-methyl-2-oxo-4-(quinolin-4-ylmethyl)piperazin-1-yl]acetate

• ChemBase编号: 689596
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)N(CC(=O)OC)CCN(C1C)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-13-18(23)21(12-17(22)24-2)10-9-20(13)11-14-7-8-19-16-6-4-3-5-15(14)16/h3-8,13H,9-12H2,1-2H3
• InChIKey: WRXGFAZAHSXRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-methyl-2-oxo-4-(quinolin-4-ylmethyl)piperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[3-methyl-2-oxo-4-(quinolin-4-ylmethyl)piperazin-1-yl]acetate
• 别名: methyl [3-methyl-2-oxo-4-(quinolin-4-ylmethyl)piperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09404031
• LogD (pH = 7.4): 1.1500888
• Log P: 1.2118068
• 摩尔折射率: 89.6008 cm^3
• 极化性: 36.281708 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5