(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-ol

• ChemBase编号: 455846
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)onc1c1ccccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-14-13-22(10-9-19(14,23)16-7-11-24-12-8-16)18-20-17(21-25-18)15-5-3-2-4-6-15/h2-6,14,16,23H,7-13H2,1H3/t14-,19+/m1/s1
• InChIKey: KQHYDMGZMJDMCH-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0097413
• LogD (pH = 7.4): 3.0097425
• Log P: 3.0097425
• 摩尔折射率: 107.3109 cm^3
• 极化性: 36.96439 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3