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

• ChemBase编号: 479183
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2c(OC)cccc2)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)C(C)C
• InChI: InChI=1S/C20H31N3O4/c1-15(2)23(11-12-26-3)19(24)13-17-20(25)21-9-10-22(17)14-16-7-5-6-8-18(16)27-4/h5-8,15,17H,9-14H2,1-4H3,(H,21,25)
• InChIKey: XJXFYONNJDDLSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16886832
• LogD (pH = 7.4): 0.75766855
• Log P: 0.77393246
• 摩尔折射率: 104.2542 cm^3
• 极化性: 40.702145 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6