(3R,4S)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 436375
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H27FN2O/c1-14-13-21(12-9-18(14,2)22)15-7-10-20(11-8-15)17-6-4-3-5-16(17)19/h3-6,14-15,22H,7-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: YMMSEVVVVGCODG-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1'-(2-fluorophenyl)-3,4-dimethyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0877522
• LogD (pH = 7.4): 0.083973505
• Log P: 2.3287575
• 摩尔折射率: 88.933 cm^3
• 极化性: 33.90617 Å^3
• 极化表面积: 26.71 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.91
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2