N-cyclobutyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 783204
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-17-9-4-3-6-14(17)13-22-11-10-20-19(24)16(22)12-18(23)21-15-7-5-8-15/h3-4,6,9,15-16H,2,5,7-8,10-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: QNFKBUGNNUEFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclobutyl-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.140123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53254604
• LogD (pH = 7.4): 1.0767033
• Log P: 1.09079
• 摩尔折射率: 95.7074 cm^3
• 极化性: 37.43309 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -0.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5