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

• ChemBase编号: 570983
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C25H29N3O2/c1-18-23(17-27-15-11-20(12-16-27)25(29)28-13-4-5-14-28)26-24(30-18)22-10-6-8-19-7-2-3-9-21(19)22/h2-3,6-10,20H,4-5,11-17H2,1H3
• InChIKey: WUHGWXKVMCQBIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96218646
• LogD (pH = 7.4): 2.700189
• Log P: 3.2711318
• 摩尔折射率: 129.0279 cm^3
• 极化性: 47.426758 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: 2.44
• LOG S: -3.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4