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

• ChemBase编号: 738026
• 分子式: C25H26ClN3O2
• 平均质量: 435.94584
• 单一同位素质量: 435.17135477
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(Cl)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C25H26ClN3O2/c26-21-9-3-5-18(15-21)11-12-27-24(30)16-23-25(31)28-13-14-29(23)17-20-8-4-7-19-6-1-2-10-22(19)20/h1-10,15,23H,11-14,16-17H2,(H,27,30)(H,28,31)
• InChIKey: CIEKAEBOIGCGEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.983286
• LogD (pH = 7.4): 3.4119394
• Log P: 3.588176
• 摩尔折射率: 123.306 cm^3
• 极化性: 49.079956 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: 4.88
• LOG S: -3.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7