N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 399665
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(CNC(=O)C2CCOCC2)c2ccc(cc2)F)CCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C19H27FN2O2/c20-17-6-4-15(5-7-17)18(22-10-2-1-3-11-22)14-21-19(23)16-8-12-24-13-9-16/h4-7,16,18H,1-3,8-14H2,(H,21,23)
• InChIKey: GISSZOYIZIRXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]oxane-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-piperidinyl)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2861623
• LogD (pH = 7.4): 1.9734838
• Log P: 2.4103463
• 摩尔折射率: 92.7736 cm^3
• 极化性: 35.89433 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5