N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 742340
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C(=O)(NC(c1ccc(cc1)F)CO)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H27FN2O3/c20-16-3-1-14(2-4-16)18(13-23)21-19(24)15-5-9-22(10-6-15)17-7-11-25-12-8-17/h1-4,15,17-18,23H,5-13H2,(H,21,24)
• InChIKey: XIPWLQQGORCPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8667965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5457664
• LogD (pH = 7.4): -1.4068577
• Log P: 0.8780398
• 摩尔折射率: 94.3559 cm^3
• 极化性: 36.53776 Å^3
• 极化表面积: 61.8 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: 2.64
• LOG S: -4.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5