(3R,4R)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 506849
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H26FN3O2/c1-15-13-22(10-6-19(15,24)7-11-25-2)14-16-12-17(20)4-5-18(16)23-9-3-8-21-23/h3-5,8-9,12,15,24H,6-7,10-11,13-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: UKUYBBNBDSVCMX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8991066
• LogD (pH = 7.4): 0.86770916
• Log P: 1.8772991
• 摩尔折射率: 97.118 cm^3
• 极化性: 37.5794 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.88
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6