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

• ChemBase编号: 837300
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C19H22N4O2/c1-22-10-6-14(7-11-22)12-18-20-19(25-21-18)16-13-15(4-5-17(16)24)23-8-2-3-9-23/h2-5,8-9,13-14,24H,6-7,10-12H2,1H3
• InChIKey: KZKPWNDBLOGHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.466377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4337571
• LogD (pH = 7.4): 2.1377594
• Log P: 3.212754
• 摩尔折射率: 118.4348 cm^3
• 极化性: 37.913887 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.46
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4