N-benzyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 392915
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24-15-13-23-22(27)20(24)16-21(26)25(17-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18/h2-11,20H,12-17H2,1H3,(H,23,27)
• InChIKey: JMGPQDMEZPWJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-benzyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-phenylethyl)acetamide
• 别名: N-benzyl-2-(1-methyl-3-oxo-2-piperazinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.241489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2055601
• LogD (pH = 7.4): 2.1701162
• Log P: 2.2183306
• 摩尔折射率: 106.9477 cm^3
• 极化性: 41.55578 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.44
• LOG S: -2.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7