(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 691839
• 分子式: C13H16F2N2O2
• 平均质量: 270.2751464
• 单一同位素质量: 270.1179842
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H16F2N2O2/c1-8-7-17(4-3-13(8,2)19)12(18)11-10(15)5-9(14)6-16-11/h5-6,8,19H,3-4,7H2,1-2H3/t8-,13+/m1/s1
• InChIKey: JIOXBKNNLAACQU-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80277985
• LogD (pH = 7.4): 0.8027798
• Log P: 0.80277985
• 摩尔折射率: 65.6126 cm^3
• 极化性: 24.561577 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1