(3S,4S)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 677573
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(cc1)F)C)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H25FN2O/c1-13-9-14(5-6-15(13)18)10-19-11-16(17(21)12-19)20-7-3-2-4-8-20/h5-6,9,16-17,21H,2-4,7-8,10-12H2,1H3/t16-,17-/m0/s1
• InChIKey: LLYXBQIPHOKPRJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-fluoro-3-methylbenzyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65771526
• LogD (pH = 7.4): 0.8561883
• Log P: 2.6976838
• 摩尔折射率: 83.6831 cm^3
• 极化性: 32.370247 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.02
• LOG S: -2.05
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3