(3R,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 764913
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: n1c(onc1CCOC)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H29N3O4/c1-13-11-20(12-16-18-15(19-24-16)5-8-22-2)7-6-17(13,21)14-3-9-23-10-4-14/h13-14,21H,3-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: OBAUEKJTPBMMBY-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2296066
• LogD (pH = 7.4): 0.17324136
• Log P: 0.3357579
• 摩尔折射率: 91.6448 cm^3
• 极化性: 35.1079 Å^3
• 极化表面积: 80.85 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: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -0.77
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 6