4-{1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 703789
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(CC(N2CCOCC2)(C)C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N3O2/c1-17-15-21(18-5-7-19(24-4)8-6-18)9-10-22(17)16-20(2,3)23-11-13-25-14-12-23/h5-8,17H,9-16H2,1-4H3
• InChIKey: DFVCJZMCDLQJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5031985
• LogD (pH = 7.4): 1.1765182
• Log P: 2.6846087
• 摩尔折射率: 103.5693 cm^3
• 极化性: 40.217854 Å^3
• 极化表面积: 28.18 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: 2.56
• LOG S: -2.91
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5