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

• ChemBase编号: 778007
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(C(=O)N)C)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: NC(=O)C(N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C21H24FN3O3/c1-14(20(23)26)25-12-10-15(11-13-25)21(27)24-16-6-8-17(9-7-16)28-19-5-3-2-4-18(19)22/h2-9,14-15H,10-13H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: LPOYRYTZTNQIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-carbamoylethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-carbamoylethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-1-methyl-2-oxoethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.407182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46496454
• LogD (pH = 7.4): 2.1493363
• Log P: 2.5803761
• 摩尔折射率: 105.5052 cm^3
• 极化性: 40.105488 Å^3
• 极化表面积: 84.66 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: 2.78
• LOG S: -4.38
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6