1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 847244
• 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(Cc2c(cc(cc2)OC)F)CC1)O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H25FN2O3/c1-28-19-8-7-18(21(24)13-19)16-26-11-9-23(27,10-12-26)15-20-14-22(25-29-20)17-5-3-2-4-6-17/h2-8,13-14,27H,9-12,15-16H2,1H3
• InChIKey: WHCYRRPSQYNLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(2-fluoro-4-methoxybenzyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5910199
• LogD (pH = 7.4): 3.0502338
• Log P: 3.2435567
• 摩尔折射率: 110.4559 cm^3
• 极化性: 43.246857 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: 3.22
• LOG S: -4.59
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5