5-(2-chlorophenyl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 653590
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(oc(C(=O)NCCN2CCC(CC2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O3/c19-15-4-2-1-3-14(15)16-5-6-17(24-16)18(23)20-9-12-21-10-7-13(22)8-11-21/h1-6,13,22H,7-12H2,(H,20,23)
• InChIKey: KEEZLPKKFFPTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-(4-hydroxy-1-piperidinyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.384596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24984726
• LogD (pH = 7.4): 1.3297011
• Log P: 1.615784
• 摩尔折射率: 93.9859 cm^3
• 极化性: 37.173294 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5