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

• ChemBase编号: 458658
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O/c1-14-19(13-23-10-8-18(21)9-11-23)22-20(24-14)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18H,8-11,13,21H2,1H3
• InChIKey: IARATMQPWVHKJQ-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}piperidin-4-amine
• IUPAC传统名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• 别名: 1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9012749
• LogD (pH = 7.4): -0.42441627
• Log P: 2.362992
• 摩尔折射率: 106.8712 cm^3
• 极化性: 39.314396 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.26
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3