(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 390794
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C20H20N4O4/c1-12-22-20(28-23-12)14-3-5-19(21-9-14)24-7-6-15(16(25)10-24)13-2-4-17-18(8-13)27-11-26-17/h2-5,8-9,15-16,25H,6-7,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: KOECQAHWPULYDQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454679
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8408618
• LogD (pH = 7.4): 2.9198658
• Log P: 2.920977
• 摩尔折射率: 112.8223 cm^3
• 极化性: 38.833256 Å^3
• 极化表面积: 93.74 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: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.76
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 3