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

• ChemBase编号: 544755
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCN1CCOCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCN1CCOCC1
• InChI: InChI=1S/C20H28FN3O3/c21-18-5-2-1-4-16(18)14-24-15-17(6-7-19(24)25)20(26)22-8-3-9-23-10-12-27-13-11-23/h1-2,4-5,17H,3,6-15H2,(H,22,26)
• InChIKey: WRRYAZXVQWHFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9018641
• LogD (pH = 7.4): 0.46463802
• Log P: 0.6112997
• 摩尔折射率: 101.3484 cm^3
• 极化性: 38.981205 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: -1.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7