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

• ChemBase编号: 616943
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(OCC1)CCc1ccccc1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,17-22-10-13-24-14-11-22)18-23-12-15-25-20(16-23)9-8-19-6-4-3-5-7-19/h3-7,20H,8-18H2,1-2H3
• InChIKey: IEDMOISEVJFDBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0735672
• LogD (pH = 7.4): 2.3832629
• Log P: 3.320918
• 摩尔折射率: 103.4197 cm^3
• 极化性: 40.870567 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -1.09
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7