4-(2-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 764843
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CCN(CCN2CCOCC2)CC1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C21H35N3O2/c1-17-15-21(25-4)19(3)18(2)20(17)16-24-9-7-22(8-10-24)5-6-23-11-13-26-14-12-23/h15H,5-14,16H2,1-4H3
• InChIKey: YEQJGUJGXUEWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-{2-[4-(4-methoxy-2,3,6-trimethylbenzyl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1882315
• LogD (pH = 7.4): 1.6674939
• Log P: 2.944499
• 摩尔折射率: 109.3312 cm^3
• 极化性: 42.217678 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.52
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6