(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

• ChemBase编号: 843354
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ncc(cn1)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncc(cn1)F
• InChI: InChI=1S/C16H16FN3O3/c17-11-6-18-16(19-7-11)20-4-3-12(13(21)8-20)10-1-2-14-15(5-10)23-9-22-14/h1-2,5-7,12-13,21H,3-4,8-9H2/t12-,13+/m0/s1
• InChIKey: MXHKHQYQXYGWMR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.45192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8767214
• LogD (pH = 7.4): 1.8767397
• Log P: 1.8767401
• 摩尔折射率: 81.1503 cm^3
• 极化性: 30.516287 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.72
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2