(3S,4S)-1-(3-fluoropyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 529423
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1c(F)cncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H19FN2O2/c22-19-12-23-9-7-18(19)21(26)24-10-8-17(20(25)13-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9,11-12,17,20,25H,8,10,13H2/t17-,20+/m0/s1
• InChIKey: MRXUKFHJNRUCGB-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-fluoropyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3-fluoropyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(3-fluoroisonicotinoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4599552
• LogD (pH = 7.4): 2.4599833
• Log P: 2.4599838
• 摩尔折射率: 97.5096 cm^3
• 极化性: 38.102314 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2