2-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,5-bis(propan-2-yl)benzamide

• ChemBase编号: 704939
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C18H28N2O3/c1-10(2)12-7-13(11(3)4)17(22)14(8-12)18(23)20-15-5-6-19-9-16(15)21/h7-8,10-11,15-16,19,21-22H,5-6,9H2,1-4H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: NPXPWCSOXHIRPB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,5-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,5-diisopropylbenzamide
• 别名: 2-hydroxy-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3,5-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 8.838199
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.30448136
• LogD (pH = 7.4): 0.91485673
• Log P: 2.0556607
• 摩尔折射率: 91.6491 cm^3
• 极化性: 35.285 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 4
• Log P: 2.98
• LOG S: -3.5
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4