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

• ChemBase编号: 571246
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(CC)CC)Cc1c(OC)cccc1
• Canonical SMILES: CCN(CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)12-10-21-19(25)14-17-20(26)22-11-13-24(17)15-16-8-6-7-9-18(16)27-3/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: HIXNITLMSSVZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3177128
• LogD (pH = 7.4): -1.111151
• Log P: 0.55610937
• 摩尔折射率: 106.6629 cm^3
• 极化性: 41.526375 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: 0.14
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6