1-[(4-methyl-5-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 749332
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nnc1C1CCN(Cc2nc(no2)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H29N7O2/c1-13-19-17(27-22-13)12-25-7-3-14(4-8-25)18-21-20-16(23(18)2)11-24-9-5-15(26)6-10-24/h14-15,26H,3-12H2,1-2H3
• InChIKey: LISLQQJWSUPKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0676215
• LogD (pH = 7.4): -0.8809087
• Log P: -0.73225045
• 摩尔折射率: 105.0668 cm^3
• 极化性: 38.774837 Å^3
• 极化表面积: 96.34 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: 8
• 质子供体: 1
• Log P: -0.67
• LOG S: -1.67
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 5