4-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine

• ChemBase编号: 398911
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(nc(c(o1)C)CN1CC(CN2CCOCC2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CN1CCOCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-16-20(23-21(27-16)18-6-2-3-7-19(18)22)15-25-8-4-5-17(14-25)13-24-9-11-26-12-10-24/h2-3,6-7,17H,4-5,8-15H2,1H3
• InChIKey: PMGIFKDVCTUQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• 别名: 4-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5631675
• LogD (pH = 7.4): 1.9342616
• Log P: 3.0768452
• 摩尔折射率: 119.0888 cm^3
• 极化性: 42.771732 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.23
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5