N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide

• ChemBase编号: 729769
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)CCO)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H23FN2O4/c22-18-3-1-2-4-19(18)28-17-7-5-16(6-8-17)23-21(27)15-9-12-24(13-10-15)20(26)11-14-25/h1-8,15,25H,9-14H2,(H,23,27)
• InChIKey: HBNJGAISNDCGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9872301
• LogD (pH = 7.4): 1.9872301
• Log P: 1.9872302
• 摩尔折射率: 103.7773 cm^3
• 极化性: 39.22536 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6