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

• ChemBase编号: 471209
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-16-6-3-4-8-18(16)15-25-11-10-23-21(27)19(25)12-20(26)24(2)14-17-7-5-9-22-13-17/h3-9,13,19H,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: NKQROYBYDNZXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21174872
• LogD (pH = 7.4): 1.1150594
• Log P: 1.2254183
• 摩尔折射率: 105.077 cm^3
• 极化性: 40.57045 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6