3-butyl-4-[2-(4-ethoxyphenyl)acetyl]-1-methylpiperazin-2-one

• ChemBase编号: 451960
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C19H28N2O3/c1-4-6-7-17-19(23)20(3)12-13-21(17)18(22)14-15-8-10-16(11-9-15)24-5-2/h8-11,17H,4-7,12-14H2,1-3H3
• InChIKey: NYQIFLZQYZMXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[2-(4-ethoxyphenyl)acetyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[2-(4-ethoxyphenyl)acetyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4-ethoxyphenyl)acetyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3778322
• LogD (pH = 7.4): 2.3778322
• Log P: 2.3778322
• 摩尔折射率: 94.1441 cm^3
• 极化性: 36.630814 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7