1-(4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 538794
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-14(22)20-8-6-17(7-9-20)21-10-11-23-18(13-21)12-15-2-4-16(19)5-3-15/h2-5,17-18H,6-13H2,1H3
• InChIKey: OSHBQMZAWSGACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-2-(4-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57952446
• LogD (pH = 7.4): 1.0697484
• Log P: 1.4409728
• 摩尔折射率: 88.0391 cm^3
• 极化性: 33.983814 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3