(3S,4S)-4-(4-fluorophenyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 521360
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H24FN3O/c23-20-8-6-17(7-9-20)21-10-13-25(16-22(21)27)14-18-4-1-2-5-19(18)15-26-12-3-11-24-26/h1-9,11-12,21-22,27H,10,13-16H2/t21-,22+/m0/s1
• InChIKey: XXAKSPGOMSVMMS-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41936147
• LogD (pH = 7.4): 2.1068232
• Log P: 3.483917
• 摩尔折射率: 116.4032 cm^3
• 极化性: 40.115963 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5