2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 478530
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H30N4O3/c1-16-6-2-3-7-17(16)15-25-13-10-23-21(28)18(25)14-19(26)22-9-5-12-24-11-4-8-20(24)27/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,22,26)(H,23,28)
• InChIKey: HOVZYPOCEFNBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.253194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3388962
• LogD (pH = 7.4): -0.08046045
• Log P: 0.027443137
• 摩尔折射率: 107.7756 cm^3
• 极化性: 41.57788 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: 1.62
• LOG S: -0.43
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8