(3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 579242
• 分子式: C17H18ClFN2O
• 平均质量: 320.7890232
• 单一同位素质量: 320.10916911
• SMILES: N1(Cc2c(Cl)cncc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccncc1Cl
• InChI: InChI=1S/C17H18ClFN2O/c18-16-9-20-7-5-13(16)10-21-8-6-15(17(22)11-21)12-1-3-14(19)4-2-12/h1-5,7,9,15,17,22H,6,8,10-11H2/t15-,17+/m0/s1
• InChIKey: NWLBZAIAOQAAPB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79889035
• LogD (pH = 7.4): 2.40425
• Log P: 2.717956
• 摩尔折射率: 85.5351 cm^3
• 极化性: 32.9614 Å^3
• 极化表面积: 36.36 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: 2.92
• LOG S: -3.02
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3