(3S,4S)-4-(4-fluorophenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 785128
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-18-8-6-15(7-9-18)19-10-11-25(14-20(19)26)13-17-12-23-24-21(17)16-4-2-1-3-5-16/h1-9,12,19-20,26H,10-11,13-14H2,(H,23,24)/t19-,20+/m0/s1
• InChIKey: MWAXTQQAGNMYCE-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65964013
• LogD (pH = 7.4): 2.371616
• Log P: 3.6688435
• 摩尔折射率: 101.3388 cm^3
• 极化性: 39.719032 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -3.75
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4