4-[(2-methylphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 471335
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C18H25N3O3/c1-14-4-2-3-5-15(14)13-21-7-6-19-18(23)16(21)12-17(22)20-8-10-24-11-9-20/h2-5,16H,6-13H2,1H3,(H,19,23)
• InChIKey: BSNVAQLZDDVHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-methylbenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.27252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81751996
• LogD (pH = 7.4): 0.4030031
• Log P: 0.5001172
• 摩尔折射率: 91.6958 cm^3
• 极化性: 35.535343 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: 0.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4