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

• ChemBase编号: 527399
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: n1c(oc(n1)CN1C[C@@H]([C@H](CC1)CO)O)C(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C12H21N3O3/c1-8(2)12-14-13-11(18-12)6-15-4-3-9(7-16)10(17)5-15/h8-10,16-17H,3-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: GUVWGWVKODJWJX-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.45103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8660314
• LogD (pH = 7.4): -0.95989966
• Log P: -0.9188509
• 摩尔折射率: 68.3004 cm^3
• 极化性: 25.869627 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: 0.12
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4