2-(4-ethylpiperazin-1-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 768249
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O3/c1-3-21-8-10-22(11-9-21)16-20(24)23-12-13-26-19(15-23)14-17-4-6-18(25-2)7-5-17/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: CPSREZRIWHFQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• 别名: 4-[(4-ethyl-1-piperazinyl)acetyl]-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1533096
• LogD (pH = 7.4): 0.59538394
• Log P: 1.2092195
• 摩尔折射率: 103.0625 cm^3
• 极化性: 40.28063 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6