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

• ChemBase编号: 705902
• 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)c1ncccc1F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ncccc1F
• InChI: InChI=1S/C21H19FN2O2/c22-18-6-3-10-23-20(18)21(26)24-11-9-17(19(25)13-24)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10,12,17,19,25H,9,11,13H2/t17-,19+/m0/s1
• InChIKey: VFOJYPQKCDYMNZ-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.93

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.461404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.845834
• LogD (pH = 7.4): 2.845834
• Log P: 2.8458343
• 摩尔折射率: 97.1376 cm^3
• 极化性: 38.10791 Å^3
• 极化表面积: 53.43 Å^2