5-(2,2-diethylmorpholine-4-carbonyl)-1-[(2-fluorophenyl)methyl]piperidin-2-one

• ChemBase编号: 527382
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC(C(=O)N2CC(OCC2)(CC)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN2O3/c1-3-21(4-2)15-23(11-12-27-21)20(26)17-9-10-19(25)24(14-17)13-16-7-5-6-8-18(16)22/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: KUBBPUUHTOJPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-diethylmorpholine-4-carbonyl)-1-[(2-fluorophenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-(2,2-diethylmorpholine-4-carbonyl)-1-[(2-fluorophenyl)methyl]piperidin-2-one
• 别名: 5-[(2,2-diethyl-4-morpholinyl)carbonyl]-1-(2-fluorobenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4985669
• LogD (pH = 7.4): 2.498568
• Log P: 2.498568
• 摩尔折射率: 101.4656 cm^3
• 极化性: 39.285786 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5