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

• ChemBase编号: 859433
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(F)ccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25FN2O3/c1-28-20-7-3-5-18(13-20)22-14-21(29-25-22)15-23(27)8-10-26(11-9-23)16-17-4-2-6-19(24)12-17/h2-7,12-14,27H,8-11,15-16H2,1H3
• InChIKey: OZYGHXSISCOVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-(3-fluorobenzyl)-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): 1.1363447
• LogD (pH = 7.4): 2.8179154
• Log P: 3.2435567
• 摩尔折射率: 110.4559 cm^3
• 极化性: 43.2485 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: 3.18
• LOG S: -4.73
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5