N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 654811
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c1-2-27-12-10-24-21(27)15-26-22(29)14-20-23(30)25-11-13-28(20)16-18-8-5-7-17-6-3-4-9-19(17)18/h3-10,12,20H,2,11,13-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: LVQJBHAJUVXUJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91520494
• LogD (pH = 7.4): 1.0363568
• Log P: 1.2306505
• 摩尔折射率: 115.6733 cm^3
• 极化性: 45.78765 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6