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

• ChemBase编号: 522472
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C26H32N4O3/c31-24(27-13-5-16-29-15-4-8-25(29)32)18-23-26(33)28-14-17-30(23)19-20-9-11-22(12-10-20)21-6-2-1-3-7-21/h1-3,6-7,9-12,23H,4-5,8,13-19H2,(H,27,31)(H,28,33)
• InChIKey: OJJPQKDDRWLLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.054862376
• LogD (pH = 7.4): 1.083717
• Log P: 1.1612471
• 摩尔折射率: 127.8706 cm^3
• 极化性: 50.748497 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -2.07
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 9