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

• ChemBase编号: 743718
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCCN2CCOCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCCN1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-17-6-3-4-7-19(17)22-10-11-23(18(2)16-22)20(24)8-5-9-21-12-14-25-15-13-21/h3-4,6-7,18H,5,8-16H2,1-2H3
• InChIKey: DZRZXEQTNUZESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: 4-{4-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-4-oxobutyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5772421
• LogD (pH = 7.4): 2.07292
• Log P: 2.283972
• 摩尔折射率: 102.2258 cm^3
• 极化性: 39.14281 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5