(3S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 764027
• 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@@](CC2)(O)C)O)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N3O4/c1-18(24)8-9-21(10-14(18)22)17(23)13-6-2-11(3-7-13)15-19-16(25-20-15)12-4-5-12/h2-3,6-7,12,14,22,24H,4-5,8-10H2,1H3/t14-,18+/m0/s1
• InChIKey: ZJMLECBNIQXKAI-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1130239
• LogD (pH = 7.4): 1.1130236
• Log P: 1.113024
• 摩尔折射率: 102.2565 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3