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

• ChemBase编号: 861232
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(noc1C1CC1)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1noc(n1)C1CC1
• InChI: InChI=1S/C16H25N3O3/c1-11-10-19(15-17-14(22-18-15)12-2-3-12)7-6-16(11,20)13-4-8-21-9-5-13/h11-13,20H,2-10H2,1H3/t11-,16+/m1/s1
• InChIKey: VWHZZQGWGQIMQE-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4839001
• LogD (pH = 7.4): 1.483901
• Log P: 1.4839011
• 摩尔折射率: 84.2124 cm^3
• 极化性: 31.456676 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: -0.21
• LOG S: -1.26
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3