3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 754555
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1c1ccccc1)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c25-12-4-7-17-15-24(9-8-18(17)23-10-13-26-14-11-23)20-21-19(27-22-20)16-5-2-1-3-6-16/h1-3,5-6,17-18,25H,4,7-15H2/t17-,18+/m1/s1
• InChIKey: IJEXMEZRQYPWTB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2000951
• LogD (pH = 7.4): 1.8422067
• Log P: 2.2029595
• 摩尔折射率: 116.223 cm^3
• 极化性: 40.332817 Å^3
• 极化表面积: 74.86 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: 1
• Log P: 1.0
• LOG S: -1.76
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6