3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 848892
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H23FN2O3/c1-13-12-22(5-4-19(13,24)16-2-6-25-7-3-16)18(23)15-8-14(11-21)9-17(20)10-15/h8-10,13,16,24H,2-7,12H2,1H3/t13-,19+/m1/s1
• InChIKey: YNTSMZOLOARDMO-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.412975
• LogD (pH = 7.4): 1.4129751
• Log P: 1.4129751
• 摩尔折射率: 92.1916 cm^3
• 极化性: 34.819744 Å^3
• 极化表面积: 73.56 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.47
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2