(3S,4S)-4-(4-fluorophenyl)-1-(quinolin-8-ylmethyl)piperidin-3-ol

• ChemBase编号: 663184
• 分子式: C21H21FN2O
• 平均质量: 336.4026432
• 单一同位素质量: 336.16379152
• SMILES: N1(Cc2c3ncccc3ccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H21FN2O/c22-18-8-6-15(7-9-18)19-10-12-24(14-20(19)25)13-17-4-1-3-16-5-2-11-23-21(16)17/h1-9,11,19-20,25H,10,12-14H2/t19-,20+/m0/s1
• InChIKey: CWTTWGGPGOCNBL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(quinolin-8-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32309905
• LogD (pH = 7.4): 1.9467833
• Log P: 3.4892385
• 摩尔折射率: 96.8085 cm^3
• 极化性: 38.588223 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: 3.5
• LOG S: -3.64
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3