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

• ChemBase编号: 583447
• 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(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)CCc1onc(c1)O
• InChI: InChI=1S/C18H21FN2O4/c19-15-5-1-2-6-16(15)24-12-13-4-3-9-21(11-13)18(23)8-7-14-10-17(22)20-25-14/h1-2,5-6,10,13H,3-4,7-9,11-12H2,(H,20,22)
• InChIKey: ZBOOQSYMECIMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-(3-{3-[(2-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: 33.999146 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: 2.47
• LOG S: -3.85
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6