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

• ChemBase编号: 421301
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCCn1ccnc1C
• InChI: InChI=1S/C24H29N5O2/c1-18-25-10-13-28(18)12-4-9-26-23(30)16-22-24(31)27-11-14-29(22)17-19-7-8-20-5-2-3-6-21(20)15-19/h2-3,5-8,10,13,15,22H,4,9,11-12,14,16-17H2,1H3,(H,26,30)(H,27,31)
• InChIKey: RDMTUOSYLWVDTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.240018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.192682
• LogD (pH = 7.4): 0.7340298
• Log P: 1.0609484
• 摩尔折射率: 120.3802 cm^3
• 极化性: 47.635906 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8