(3S,4S)-4-(4-fluorophenyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol

• ChemBase编号: 820648
• 分子式: C21H21FN2O
• 平均质量: 336.4026432
• 单一同位素质量: 336.16379152
• SMILES: n1c2c(ccc1CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H21FN2O/c22-17-8-5-15(6-9-17)19-11-12-24(14-21(19)25)13-18-10-7-16-3-1-2-4-20(16)23-18/h1-10,19,21,25H,11-14H2/t19-,21+/m0/s1
• InChIKey: SMRLEARJHWCEDY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3440838
• LogD (pH = 7.4): 3.0621808
• Log P: 3.5707104
• 摩尔折射率: 96.2863 cm^3
• 极化性: 38.588318 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