(3S)-3-ethyl-4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 503188
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O2/c1-3-19-17-24-14-13-23(19)16-18-6-4-5-7-20(18)25-15-12-22-10-8-21(2)9-11-22/h4-7,19H,3,8-17H2,1-2H3/t19-/m0/s1
• InChIKey: NATYBSPCEHSYCR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: (3S)-3-ethyl-4-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7726496
• LogD (pH = 7.4): 1.3324969
• Log P: 2.3433323
• 摩尔折射率: 103.1504 cm^3
• 极化性: 40.607826 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.74
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7