N-[3-(1H-imidazol-1-yl)propyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 546472
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H27N5O3/c1-28-18-6-3-2-5-16(18)14-25-12-9-23-20(27)17(25)13-19(26)22-7-4-10-24-11-8-21-15-24/h2-3,5-6,8,11,15,17H,4,7,9-10,12-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: HKAGXNDVZQMOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.986954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.394258
• LogD (pH = 7.4): -0.29662383
• Log P: -0.20926443
• 摩尔折射率: 105.9525 cm^3
• 极化性: 40.897835 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.15
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8