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

• ChemBase编号: 664673
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c1-17-6-2-3-9-19(17)16-26-13-12-25-22(28)20(26)14-21(27)24-11-5-8-18-7-4-10-23-15-18/h2-4,6-7,9-10,15,20H,5,8,11-14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: XVPXTUSSHUWMIV-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-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yl)propyl]acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.176449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27617717
• LogD (pH = 7.4): 1.625735
• Log P: 1.7349721
• 摩尔折射率: 109.5363 cm^3
• 极化性: 42.414574 Å^3
• 极化表面积: 74.33 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: 2.33
• LOG S: -1.98
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8