3-[4-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 848253
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(onc1C(C)C)C1CN(Cc2ccc(C#CCO)cc2)CCC1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-15(2)19-21-20(25-22-19)18-6-3-11-23(14-18)13-17-9-7-16(8-10-17)5-4-12-24/h7-10,15,18,24H,3,6,11-14H2,1-2H3
• InChIKey: MLRMYSNJMKAHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64413846
• LogD (pH = 7.4): 2.4116051
• Log P: 3.6256564
• 摩尔折射率: 97.5733 cm^3
• 极化性: 37.275112 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6