1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-fluorophenyl)propan-1-one

• ChemBase编号: 443813
• 分子式: C15H20FNO3
• 平均质量: 281.3226032
• 单一同位素质量: 281.14272173
• SMILES: N1(C(=O)CCc2ccc(F)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H20FNO3/c1-15(20)8-9-17(10-13(15)18)14(19)7-4-11-2-5-12(16)6-3-11/h2-3,5-6,13,18,20H,4,7-10H2,1H3/t13-,15+/m0/s1
• InChIKey: DECUJONRXHJOBR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74701566
• LogD (pH = 7.4): 0.7470154
• Log P: 0.74701583
• 摩尔折射率: 73.2582 cm^3
• 极化性: 28.327461 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.37
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3