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

• ChemBase编号: 510347
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H23FN2O2/c1-12(2)17-9-15(23-20-17)10-21-8-7-16(18(22)11-21)13-3-5-14(19)6-4-13/h3-6,9,12,16,18,22H,7-8,10-11H2,1-2H3/t16-,18+/m0/s1
• InChIKey: RIEPCDWIIANVMF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8033131
• LogD (pH = 7.4): 2.5105226
• Log P: 2.9910226
• 摩尔折射率: 87.9996 cm^3
• 极化性: 33.402493 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.9
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4