5-methyl-4-[2-methyl-2-(morpholin-4-yl)propyl]-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 344716
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN(CC(N2CCOCC2)(C)C)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16-6-5-7-18(12-16)23-13-17(2)21(14-19(23)24)15-20(3,4)22-8-10-25-11-9-22/h5-7,12,17H,8-11,13-15H2,1-4H3
• InChIKey: ZDGYJICWDPHBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-methyl-2-(morpholin-4-yl)propyl]-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-[2-methyl-2-(morpholin-4-yl)propyl]-1-(3-methylphenyl)piperazin-2-one
• 别名: 5-methyl-4-[2-methyl-2-(4-morpholinyl)propyl]-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.530525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25915712
• LogD (pH = 7.4): 1.8872534
• Log P: 2.222288
• 摩尔折射率: 101.1075 cm^3
• 极化性: 39.51874 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4