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

• ChemBase编号: 861521
• 分子式: C20H31ClN2O2
• 平均质量: 366.92534
• 单一同位素质量: 366.20740592
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: Clc1ccccc1CC1OCCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H31ClN2O2/c1-20(2,15-22-7-10-24-11-8-22)16-23-9-12-25-18(14-23)13-17-5-3-4-6-19(17)21/h3-6,18H,7-16H2,1-2H3
• InChIKey: ZHGPXZUKMYKQDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9225843
• LogD (pH = 7.4): 2.9170253
• Log P: 3.4803941
• 摩尔折射率: 103.6235 cm^3
• 极化性: 40.873188 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: 3.77
• LOG S: -1.18
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6