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

• ChemBase编号: 604903
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccc(F)cc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O3/c23-20-7-4-18(5-8-20)3-1-10-24-22(28)19-6-9-21(27)26(17-19)12-2-11-25-13-15-29-16-14-25/h4-5,7-8,19H,1-3,6,9-17H2,(H,24,28)
• InChIKey: DUUVLONMZAYKPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.069601886
• LogD (pH = 7.4): 1.2250901
• Log P: 1.3445296
• 摩尔折射率: 110.7044 cm^3
• 极化性: 42.652435 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9