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

• ChemBase编号: 330249
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1C1CCN(CC2(C(=O)N(CCC2)C)O)CC1)c1ccccc1
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-23-11-5-10-20(26,19(23)25)14-24-12-8-16(9-13-24)18-21-17(22-27-18)15-6-3-2-4-7-15/h2-4,6-7,16,26H,5,8-14H2,1H3
• InChIKey: OKBUBDFZANKBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3882091
• LogD (pH = 7.4): 0.32936323
• Log P: 1.7616031
• 摩尔折射率: 113.4957 cm^3
• 极化性: 39.63959 Å^3
• 极化表面积: 82.7 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: 2.17
• LOG S: -3.75
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4