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

• ChemBase编号: 457970
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c22-18-3-1-2-4-19(18)28-17-7-5-16(6-8-17)24-21(27)15-9-12-25(13-10-15)14-11-20(23)26/h1-8,15H,9-14H2,(H2,23,26)(H,24,27)
• InChIKey: SOULTCNEWSQPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0199553
• LogD (pH = 7.4): 0.49827126
• Log P: 2.2486246
• 摩尔折射率: 105.7107 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.83
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7