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

• ChemBase编号: 513797
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(nc(c(o1)C)CN1CCC(CN2CCOCC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)CN1CCOCC1)c1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c1-19-24(18-27-11-9-20(10-12-27)17-28-13-15-29-16-14-28)26-25(30-19)23-8-4-6-21-5-2-3-7-22(21)23/h2-8,20H,9-18H2,1H3
• InChIKey: SFQOAXBZQCWINQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3491358
• LogD (pH = 7.4): 2.0389683
• Log P: 3.4207206
• 摩尔折射率: 130.833 cm^3
• 极化性: 48.45703 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: 3.8
• LOG S: -2.78
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5