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

• ChemBase编号: 865576
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C18H25N3O3/c1-24-16-8-3-2-5-13(16)12-21-10-9-19-18(23)15(21)11-17(22)20-14-6-4-7-14/h2-3,5,8,14-15H,4,6-7,9-12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: AGYKTFCPDFIMPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.101162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13108613
• LogD (pH = 7.4): 0.7178234
• Log P: 0.73398215
• 摩尔折射率: 90.9588 cm^3
• 极化性: 35.594707 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -0.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5