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

• ChemBase编号: 382024
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(=O)CO)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C20H21FN2O4/c21-17-3-1-2-4-18(17)27-16-7-5-15(6-8-16)22-20(26)14-9-11-23(12-10-14)19(25)13-24/h1-8,14,24H,9-13H2,(H,22,26)
• InChIKey: GMTIXFOANOWGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-glycoloylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.567692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7502174
• LogD (pH = 7.4): 1.7502171
• Log P: 1.7502174
• 摩尔折射率: 99.0779 cm^3
• 极化性: 37.393005 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5