(4S)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 752113
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: n1c(onc1COC)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COCc1noc(n1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H23N3O3/c1-12(2)9-16(6-5-13(12,3)17)7-11-14-10(8-18-4)15-19-11/h17H,5-9H2,1-4H3/t13-/m0/s1
• InChIKey: BNJGHCQFLIVIIK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56339425
• LogD (pH = 7.4): 0.6034118
• Log P: 0.6870227
• 摩尔折射率: 72.7434 cm^3
• 极化性: 27.842846 Å^3
• 极化表面积: 71.62 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: 0.59
• LOG S: -0.66
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4