3-({[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 565702
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(onc1CCNCC1(O)CNCCC1)c1ccccc1
• Canonical SMILES: OC1(CNCCc2noc(n2)c2ccccc2)CCCNC1
• InChI: InChI=1S/C16H22N4O2/c21-16(8-4-9-17-11-16)12-18-10-7-14-19-15(22-20-14)13-5-2-1-3-6-13/h1-3,5-6,17-18,21H,4,7-12H2
• InChIKey: SWHWAFHKBWHXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059527
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2003727
• LogD (pH = 7.4): -1.6841964
• Log P: 1.1720744
• 摩尔折射率: 95.3513 cm^3
• 极化性: 33.3111 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 3
• Log P: 1.01
• LOG S: -1.26
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6