4-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 482941
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H31FN2O2/c1-20(2,15-22-6-9-24-10-7-22)16-23-8-11-25-19(14-23)13-17-4-3-5-18(21)12-17/h3-5,12,19H,6-11,13-16H2,1-2H3
• InChIKey: KUJNLLGBWMQTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-[2,2-dimethyl-3-(4-morpholinyl)propyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0182576
• LogD (pH = 7.4): 2.2623787
• Log P: 3.0190513
• 摩尔折射率: 99.0351 cm^3
• 极化性: 38.662838 Å^3
• 极化表面积: 24.94 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: 3.2
• LOG S: -1.11
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6