3-[(1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 776263
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: C1(C(=O)N2CCC(CC2)Oc2cnccc2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H22FN3O3/c22-16-4-1-3-15(11-16)12-17-13-20(28-24-17)21(26)25-9-6-18(7-10-25)27-19-5-2-8-23-14-19/h1-5,8,11,14,18,20H,6-7,9-10,12-13H2
• InChIKey: YKOBPBOPXWAQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• Acid pKa: 15.379404
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1043987
• LogD (pH = 7.4): 2.173027
• Log P: 2.1739917
• 摩尔折射率: 100.8502 cm^3
• 极化性: 38.982136 Å^3
• 极化表面积: 64.02 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.09
• 极化表面积: 64.02 Å^2
• 可自由旋转的化学键: 5