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

• ChemBase编号: 393495
• 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)NCCc2cc(F)ccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O3/c22-19-4-1-3-17(15-19)7-8-23-21(27)18-5-6-20(26)25(16-18)10-2-9-24-11-13-28-14-12-24/h1,3-4,15,18H,2,5-14,16H2,(H,23,27)
• InChIKey: XQEZZXKEADIHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.78052145
• Log P: 0.89996094
• 摩尔折射率: 106.1034 cm^3
• 极化性: 40.817318 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
• Acid pKa: 15.062318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5141705

Provided by Chembridge

• Log P: 1.57
• LOG S: -2.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1