2-(4-chlorophenyl)-4-[2-methyl-2-(morpholin-4-yl)propyl]morpholine

• ChemBase编号: 728981
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H27ClN2O2/c1-18(2,21-8-10-22-11-9-21)14-20-7-12-23-17(13-20)15-3-5-16(19)6-4-15/h3-6,17H,7-14H2,1-2H3
• InChIKey: UVKUMFZYNOFDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[2-methyl-2-(morpholin-4-yl)propyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[2-methyl-2-(morpholin-4-yl)propyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-(2-methyl-2-morpholin-4-ylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49411812
• LogD (pH = 7.4): 2.2549927
• Log P: 2.8572497
• 摩尔折射率: 94.3008 cm^3
• 极化性: 37.26206 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.97
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4