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

• ChemBase编号: 327540
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCn1cncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1cncc1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N5O2/c1-26(12-13-27-10-8-24-17-27)22(29)15-21-23(30)25-9-11-28(21)16-18-6-7-19-4-2-3-5-20(19)14-18/h2-8,10,14,17,21H,9,11-13,15-16H2,1H3,(H,25,30)
• InChIKey: YNUMUFVNZUGDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.172573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70841587
• LogD (pH = 7.4): 0.94514
• Log P: 1.1015999
• 摩尔折射率: 115.9708 cm^3
• 极化性: 45.8705 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.74
• LOG S: -1.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7