N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 415085
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C24H26N4O2/c1-27(16-18-6-5-11-25-15-18)23(29)14-22-24(30)26-12-13-28(22)17-20-9-4-8-19-7-2-3-10-21(19)20/h2-11,15,22H,12-14,16-17H2,1H3,(H,26,30)
• InChIKey: JQLBARXTKRYLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008070466
• LogD (pH = 7.4): 1.5158612
• Log P: 1.7014737
• 摩尔折射率: 116.486 cm^3
• 极化性: 46.3296 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: 2.68
• LOG S: -1.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6