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

• ChemBase编号: 851537
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C23H33N3O2/c1-17-5-4-6-21(15-17)23-24-22(19(3)28-23)16-25-9-7-20(8-10-25)18(2)26-11-13-27-14-12-26/h4-6,15,18,20H,7-14,16H2,1-3H3
• InChIKey: GXZIDOQQOOQXDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6060784
• LogD (pH = 7.4): 1.793487
• Log P: 3.3612404
• 摩尔折射率: 123.8428 cm^3
• 极化性: 44.507946 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: 3.44
• LOG S: -2.36
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5