N-[3-(4-fluorophenyl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 386689
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccc(F)cc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O3/c22-19-6-3-17(4-7-19)2-1-9-23-21(27)18-5-8-20(26)25(16-18)11-10-24-12-14-28-15-13-24/h3-4,6-7,18H,1-2,5,8-16H2,(H,23,27)
• InChIKey: YUHAFVBEMLXNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(4-fluorophenyl)propyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.163743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40471473
• LogD (pH = 7.4): 1.249922
• Log P: 1.2845699
• 摩尔折射率: 105.839 cm^3
• 极化性: 40.817493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8