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

• ChemBase编号: 786003
• 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)NCc2cc(F)ccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3/c21-18-4-1-3-16(13-18)14-22-20(26)17-5-6-19(25)24(15-17)8-2-7-23-9-11-27-12-10-23/h1,3-4,13,17H,2,5-12,14-15H2,(H,22,26)
• InChIKey: FSMOUNUJUJQJCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8028317
• LogD (pH = 7.4): 0.49186027
• Log P: 0.6112997
• 摩尔折射率: 101.3484 cm^3
• 极化性: 38.98137 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7