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

• ChemBase编号: 589452
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-19-24(27-25(31-19)23-10-9-20-7-3-4-8-22(20)17-23)18-28-15-11-21(12-16-28)26(30)29-13-5-2-6-14-29/h3-4,7-10,17,21H,2,5-6,11-16,18H2,1H3
• InChIKey: XOLZPWPNLAYPDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5266639
• LogD (pH = 7.4): 3.234262
• Log P: 3.7157004
• 摩尔折射率: 133.6289 cm^3
• 极化性: 49.26924 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4