4-{3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase编号: 398065
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(c2c(OC)cccc2)CC(N(CC(CN2CCOCC2)(C)C)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H35N3O2/c1-18-15-23(19-7-5-6-8-20(19)25-4)9-10-24(18)17-21(2,3)16-22-11-13-26-14-12-22/h5-8,18H,9-17H2,1-4H3
• InChIKey: ZHYIVQQJXSVLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2,2-dimethylpropyl}morpholine
• IUPAC传统名: 4-{3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2,2-dimethylpropyl}morpholine
• 别名: 4-{3-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2,2-dimethylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4926356
• LogD (pH = 7.4): 1.7766875
• Log P: 3.019092
• 摩尔折射率: 108.137 cm^3
• 极化性: 42.06388 Å^3
• 极化表面积: 28.18 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: 0
• Log P: 2.98
• LOG S: -3.37
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6