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

• ChemBase编号: 522058
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-18(2)30(17-23-26-10-12-28(23)3)24(31)15-22-25(32)27-11-13-29(22)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-10,12,14,18,22H,11,13,15-17H2,1-3H3,(H,27,32)
• InChIKey: GSWKCOQEHRNZMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.263984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15210554
• LogD (pH = 7.4): 1.7833946
• Log P: 1.8709016
• 摩尔折射率: 124.9888 cm^3
• 极化性: 49.475178 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: 2.86
• LOG S: -2.64
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6