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

• ChemBase编号: 850057
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-16-5-2-3-7-18(16)15-25-12-11-24-21(27)19(25)13-20(26)23-10-8-17-6-4-9-22-14-17/h2-7,9,14,19H,8,10-13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: KBDNSKVOBNSGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16682735
• LogD (pH = 7.4): 1.1811892
• Log P: 1.2904035
• 摩尔折射率: 104.9353 cm^3
• 极化性: 40.57238 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.59
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7