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

• ChemBase编号: 638340
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN3O/c1-13(2)9-16-10-17(22-21-16)11-23-8-7-18(19(24)12-23)14-3-5-15(20)6-4-14/h3-6,10,13,18-19,24H,7-9,11-12H2,1-2H3,(H,21,22)/t18-,19+/m0/s1
• InChIKey: LTBHAQPWUPAOTG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4453287
• LogD (pH = 7.4): 2.9488478
• Log P: 3.1709113
• 摩尔折射率: 94.8757 cm^3
• 极化性: 36.05361 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.44
• LOG S: -3.55
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5