{3-[(4-fluorophenyl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 357218
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O3/c1-2-4-17-11-18(22-26-17)19(25)23-10-3-9-20(13-23,14-24)12-15-5-7-16(21)8-6-15/h5-8,11,24H,2-4,9-10,12-14H2,1H3
• InChIKey: UTANFMOJJCLAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2219296
• LogD (pH = 7.4): 3.2219296
• Log P: 3.2219296
• 摩尔折射率: 97.9733 cm^3
• 极化性: 36.68137 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.51
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4