2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 373610
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CC2C(=O)NCCN2CCc2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H30N4O3/c30-23(27-18-20-8-10-21(11-9-20)29-14-4-7-24(29)31)17-22-25(32)26-13-16-28(22)15-12-19-5-2-1-3-6-19/h1-3,5-6,8-11,22H,4,7,12-18H2,(H,26,32)(H,27,30)
• InChIKey: FBUPAQZBHZEITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.212207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.082892455
• LogD (pH = 7.4): 1.2059344
• Log P: 1.3234339
• 摩尔折射率: 122.9252 cm^3
• 极化性: 47.464767 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.94
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8