2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 740904
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCN1CCCCC1=O
• InChI: InChI=1S/C24H30N4O3/c29-22(25-10-13-27-12-4-3-7-23(27)30)16-21-24(31)26-11-14-28(21)17-18-8-9-19-5-1-2-6-20(19)15-18/h1-2,5-6,8-9,15,21H,3-4,7,10-14,16-17H2,(H,25,29)(H,26,31)
• InChIKey: ZHPUYNJXLOJIDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35264316
• LogD (pH = 7.4): 0.80616224
• Log P: 0.8881074
• 摩尔折射率: 118.9202 cm^3
• 极化性: 47.302048 Å^3
• 极化表面积: 81.75 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: 2.82
• LOG S: -1.54
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7