N-[1-(2-fluorophenyl)piperidin-4-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 701798
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(c3c(F)cccc3)CC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H28FN3O3/c1-27-13-12-24-14-15(6-7-19(24)25)20(26)22-16-8-10-23(11-9-16)18-5-3-2-4-17(18)21/h2-5,15-16H,6-14H2,1H3,(H,22,26)
• InChIKey: KFWAOCFYFMLGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)piperidin-4-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[1-(2-fluorophenyl)piperidin-4-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[1-(2-fluorophenyl)-4-piperidinyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.03742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8976415
• LogD (pH = 7.4): 0.8976732
• Log P: 0.8976736
• 摩尔折射率: 101.7699 cm^3
• 极化性: 38.61318 Å^3
• 极化表面积: 61.88 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: 1.73
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5