2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 612035
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(N2CCC(Cc3nc(no3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-11-18(23-20(21-13)16-5-3-4-6-17(16)26)25-9-7-15(8-10-25)12-19-22-14(2)24-27-19/h3-6,11,15,26H,7-10,12H2,1-2H3
• InChIKey: LLZNMTFGFHHFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.347743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7932463
• LogD (pH = 7.4): 3.7369957
• Log P: 3.9456205
• 摩尔折射率: 115.5004 cm^3
• 极化性: 39.03164 Å^3
• 极化表面积: 88.17 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.68
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4