N-[2-(naphthalen-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 347502
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c2c(ccc1)cccc2)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2S/c27-22(24-11-10-18-7-3-6-17-5-1-2-9-20(17)18)15-21-23(28)25-12-13-26(21)16-19-8-4-14-29-19/h1-9,14,21H,10-13,15-16H2,(H,24,27)(H,25,28)
• InChIKey: PNIASGHPYNDAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(naphthalen-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(naphthalen-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(1-naphthyl)ethyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.106084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.860672
• LogD (pH = 7.4): 2.845976
• Log P: 2.8970127
• 摩尔折射率: 115.3911 cm^3
• 极化性: 45.865646 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7