1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 835304
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H21FN2O4/c19-14-3-5-15(6-4-14)24-12-13-2-1-9-21(11-13)18(23)8-7-16-10-17(22)20-25-16/h3-6,10,13H,1-2,7-9,11-12H2,(H,20,22)
• InChIKey: LSWHCZZBHCRTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-(3-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2873006
• LogD (pH = 7.4): 1.0767789
• Log P: 2.4125743
• 摩尔折射率: 90.2699 cm^3
• 极化性: 33.998653 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6