N-[4-(2-fluorophenoxy)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 389137
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H27FN2O4/c25-20-5-1-2-6-21(20)31-19-10-8-18(9-11-19)26-23(28)17-12-14-27(15-13-17)24(29)22-7-3-4-16-30-22/h1-2,5-6,8-11,17,22H,3-4,7,12-16H2,(H,26,28)
• InChIKey: OZIONQOWXGSMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(tetrahydro-2H-pyran-2-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4556663
• LogD (pH = 7.4): 3.4556663
• Log P: 3.4556663
• 摩尔折射率: 115.7164 cm^3
• 极化性: 44.079586 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.2
• LOG S: -4.96
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5