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

• ChemBase编号: 776607
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O2/c1-15-20(23-21(27-15)16-4-6-17(22)7-5-16)14-24-11-8-18(9-12-24)25-10-2-3-19(26)13-25/h4-7,18-19,26H,2-3,8-14H2,1H3
• InChIKey: NYVHCOQAZSEIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.949415
• LogD (pH = 7.4): -0.22972463
• Log P: 2.107308
• 摩尔折射率: 114.2102 cm^3
• 极化性: 40.4691 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.23
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4