4-benzyl-3-[2-(2,2-diethylmorpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 416395
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C(=O)N1CC(OCC1)(CC)CC)C1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-3-21(4-2)16-24(12-13-27-21)19(25)14-18-20(26)22-10-11-23(18)15-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3,(H,22,26)
• InChIKey: MQXGCJOODHJAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[2-(2,2-diethylmorpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-benzyl-3-[2-(2,2-diethylmorpholin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-benzyl-3-[2-(2,2-diethyl-4-morpholinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.363859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6337368
• LogD (pH = 7.4): 1.670211
• Log P: 1.7288923
• 摩尔折射率: 104.7596 cm^3
• 极化性: 41.129025 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6