N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 861869
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-26(17-14-21-11-6-3-7-12-21)23(28)19-22-24(29)25-15-18-27(22)16-8-13-20-9-4-2-5-10-20/h2-7,9-12,22H,8,13-19H2,1H3,(H,25,29)
• InChIKey: PUDSONLEXDWKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.360612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3236938
• LogD (pH = 7.4): 2.7672431
• Log P: 2.9515605
• 摩尔折射率: 116.3037 cm^3
• 极化性: 45.16923 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9