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

• ChemBase编号: 859761
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O2S/c1-27-13-5-10-22-20(25)14-19-21(26)23-11-12-24(19)15-17-8-4-7-16-6-2-3-9-18(16)17/h2-4,6-9,19H,5,10-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YQGLNMWAEBZANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37434277
• LogD (pH = 7.4): 1.803013
• Log P: 1.9792333
• 摩尔折射率: 110.9709 cm^3
• 极化性: 44.374714 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -2.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7