1-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 363053
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(CC(C(=O)NCCOc2ccc(F)cc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O3/c20-15-6-8-17(9-7-15)25-12-11-21-19(24)14-5-10-18(23)22(13-14)16-3-1-2-4-16/h6-9,14,16H,1-5,10-13H2,(H,21,24)
• InChIKey: FZBWVPQYDRLAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.848388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0254738
• LogD (pH = 7.4): 2.0254743
• Log P: 2.0254743
• 摩尔折射率: 91.7422 cm^3
• 极化性: 35.607136 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6