(3R,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 319115
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2C[C@@H]([C@H](CC2)CO)O)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N3O4/c22-10-14-7-8-21(9-15(14)23)18(24)13-5-1-11(2-6-13)16-19-17(25-20-16)12-3-4-12/h1-2,5-6,12,14-15,22-23H,3-4,7-10H2/t14-,15+/m1/s1
• InChIKey: ZXLUQJFNCPIQNT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0845015
• LogD (pH = 7.4): 1.0845016
• Log P: 1.0845016
• 摩尔折射率: 102.6019 cm^3
• 极化性: 34.87274 Å^3
• 极化表面积: 99.69 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: -0.09
• LOG S: -2.94
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4