3-hydroxy-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 545105
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)C(O)(CNCc2nnc(o2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1nnc(o1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-15-21-22-17(26-15)13-20-14-19(25)10-6-12-23(18(19)24)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,20,25H,5-6,9-14H2,1H3
• InChIKey: ZUKUASJLUMPASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6096466
• LogD (pH = 7.4): 0.2525587
• Log P: 0.28897104
• 摩尔折射率: 99.2114 cm^3
• 极化性: 37.85305 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.86
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8