2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenol

• ChemBase编号: 518620
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(onc1CC1CCN(CC1)CCC)c1c(c(O)ccc1)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cccc(c1C)O
• InChI: InChI=1S/C18H25N3O2/c1-3-9-21-10-7-14(8-11-21)12-17-19-18(23-20-17)15-5-4-6-16(22)13(15)2/h4-6,14,22H,3,7-12H2,1-2H3
• InChIKey: UVXBWMXJTYIIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenol
• IUPAC传统名: 2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenol
• 别名: 2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.24752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5782515
• LogD (pH = 7.4): 2.0202992
• Log P: 3.4807973
• 摩尔折射率: 102.9962 cm^3
• 极化性: 35.376526 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 4.0
• LOG S: -3.33
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5