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

• ChemBase编号: 554730
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(=O)C(O)(CNCc2nnc(o2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1nnc(o1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-14-20-21-16(25-14)12-19-13-18(24)9-5-10-22(17(18)23)11-8-15-6-3-2-4-7-15/h2-4,6-7,19,24H,5,8-13H2,1H3
• InChIKey: OXKQWZRPZNXGSE-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0542152
• LogD (pH = 7.4): -0.19200994
• Log P: -0.15559763
• 摩尔折射率: 94.6104 cm^3
• 极化性: 36.016953 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7