(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 613397
• 分子式: C20H30FNO3
• 平均质量: 351.4555032
• 单一同位素质量: 351.22097205
• SMILES: [C@]1([C@@H](CN(CC1)CCCOc1ccc(F)cc1)C)(C1CCOCC1)O
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H30FNO3/c1-16-15-22(10-2-12-25-19-5-3-18(21)4-6-19)11-9-20(16,23)17-7-13-24-14-8-17/h3-6,16-17,23H,2,7-15H2,1H3/t16-,20+/m1/s1
• InChIKey: RQHOIGPSKRCIAM-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[3-(4-fluorophenoxy)propyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.14

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.273093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0583072
• LogD (pH = 7.4): 0.49708402
• Log P: 2.1798193
• 摩尔折射率: 96.9459 cm^3
• 极化性: 37.829224 Å^3
• 极化表面积: 41.93 Å^2