2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 784534
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2ccc(cc2)Cl)OCC1)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H21ClN2O2/c1-12-9-20-16(13(2)18(12)22)10-21-7-8-23-17(11-21)14-3-5-15(19)6-4-14/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: ASSFUYSTRPOXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.388936
• LogD (pH = 7.4): 3.0765367
• Log P: 3.0985463
• 摩尔折射率: 93.5823 cm^3
• 极化性: 35.77066 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.07
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3