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

• ChemBase编号: 432546
• 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)CN1CC(CN2CCOCC2)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CN1CCOCC1)c1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c1-19-24(18-28-11-5-6-20(17-28)16-27-12-14-29-15-13-27)26-25(30-19)23-10-4-8-21-7-2-3-9-22(21)23/h2-4,7-10,20H,5-6,11-18H2,1H3
• InChIKey: LMFVIECVRSKAOH-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-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• 别名: 4-[(1-{[5-methyl-2-(1-naphthyl)-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): -0.3010128
• LogD (pH = 7.4): 2.2031302
• Log P: 3.4622774
• 摩尔折射率: 130.7342 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: -2.77
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5