2-(4-chlorophenyl)-4-[(4-methoxypyridin-2-yl)methyl]morpholine

• ChemBase编号: 377766
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2/c1-21-16-6-7-19-15(10-16)11-20-8-9-22-17(12-20)13-2-4-14(18)5-3-13/h2-7,10,17H,8-9,11-12H2,1H3
• InChIKey: RMSVMXAPZVBDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.287208
• LogD (pH = 7.4): 2.7786243
• Log P: 2.7905552
• 摩尔折射率: 86.5469 cm^3
• 极化性: 34.091156 Å^3
• 极化表面积: 34.59 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: 2.55
• LOG S: -2.69
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4