1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 426224
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C22H29FN2O3/c1-14(2)10-20(26)17-6-5-9-25(12-17)13-19-15(3)28-22(24-19)16-7-8-18(23)21(11-16)27-4/h7-8,11,14,17H,5-6,9-10,12-13H2,1-4H3
• InChIKey: MXJUYFGJKRZTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 19.218126
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.298608
• LogD (pH = 7.4): 3.8649018
• Log P: 4.1381354
• 摩尔折射率: 117.2743 cm^3
• 极化性: 41.64892 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5