2-(dimethyl-1,2-oxazol-4-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 570281
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(onc1C)C)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-13-17(14(2)25-22-13)10-19(24)21-16-7-5-9-23(12-16)11-15-6-3-4-8-18(15)20/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,21,24)
• InChIKey: LHBVKHDRAAXONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.499392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37300807
• LogD (pH = 7.4): 1.8623224
• Log P: 2.0745885
• 摩尔折射率: 95.327 cm^3
• 极化性: 35.843464 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.35
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5