(3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 510238
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H20FN3O2/c20-14-3-1-13(2-4-14)16-8-10-23(12-18(16)24)11-15-5-6-19(25-15)17-7-9-21-22-17/h1-7,9,16,18,24H,8,10-12H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: SWFPKENPOXJCII-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.184509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16454178
• LogD (pH = 7.4): 1.5975307
• Log P: 2.6490912
• 摩尔折射率: 93.6072 cm^3
• 极化性: 36.592354 Å^3
• 极化表面积: 65.29 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.41
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4