{4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 723536
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(oc(nn1)CCC)N1CCC(CN(C)C)(CC1)CO
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)(CO)CN(C)C
• InChI: InChI=1S/C14H26N4O2/c1-4-5-12-15-16-13(20-12)18-8-6-14(11-19,7-9-18)10-17(2)3/h19H,4-11H2,1-3H3
• InChIKey: BJCMGDNGHDUIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7049086
• LogD (pH = 7.4): -1.2400699
• Log P: 0.5997852
• 摩尔折射率: 80.996 cm^3
• 极化性: 30.035213 Å^3
• 极化表面积: 65.63 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: 0.16
• LOG S: -0.39
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6