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

• ChemBase编号: 361611
• 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)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-17-4-6-18(7-5-17)14-22-9-8-21(15-19(22)24)16-20(2,3)23-10-12-25-13-11-23/h4-7H,8-16H2,1-3H3
• InChIKey: BMVNPEVCBUGWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-2-(morpholin-4-yl)propyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-methyl-2-(morpholin-4-yl)propyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1277685
• LogD (pH = 7.4): 1.5164152
• Log P: 1.8722277
• 摩尔折射率: 101.5237 cm^3
• 极化性: 39.528515 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5