5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 591132
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(oc(C(=O)N[C@H]2[C@@H](CCNC2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN2O3/c17-11-4-2-1-3-10(11)14-5-6-15(22-14)16(21)19-12-9-18-8-7-13(12)20/h1-6,12-13,18,20H,7-9H2,(H,19,21)/t12-,13-/m1/s1
• InChIKey: CPVXIEJLTCKNQR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.216385
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7810411
• LogD (pH = 7.4): -0.27451867
• Log P: 1.2325435
• 摩尔折射率: 83.496 cm^3
• 极化性: 33.496056 Å^3
• 极化表面积: 74.5 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: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.06
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3