N-[3-(morpholin-4-yl)propyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 734496
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C24H32N4O3/c29-23(25-8-3-10-27-12-14-31-15-13-27)17-22-24(30)26-9-11-28(22)18-19-6-7-20-4-1-2-5-21(20)16-19/h1-2,4-7,16,22H,3,8-15,17-18H2,(H,25,29)(H,26,30)
• InChIKey: XDIJVBYALNBAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[3-(4-morpholinyl)propyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.223879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9228141
• LogD (pH = 7.4): 0.60249454
• Log P: 0.83110076
• 摩尔折射率: 121.0926 cm^3
• 极化性: 48.318176 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -0.87
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8