1-[(3,4-difluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 644755
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(c(cc2)F)F)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O3/c1-29-18-4-2-3-17(12-18)22-13-19(30-26-22)14-23(28)7-9-27(10-8-23)15-16-5-6-20(24)21(25)11-16/h2-6,11-13,28H,7-10,14-15H2,1H3
• InChIKey: YKOWUIRXPGBMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-(3,4-difluorobenzyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8548396
• LogD (pH = 7.4): 3.2340634
• Log P: 3.3862586
• 摩尔折射率: 110.6723 cm^3
• 极化性: 42.920723 Å^3
• 极化表面积: 58.73 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: 3.26
• LOG S: -5.06
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5