2-chloro-4-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 341153
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)O)Cl)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H26ClN3O/c1-13(2)8-16-10-21-22-19(16)15-4-3-7-23(12-15)11-14-5-6-18(24)17(20)9-14/h5-6,9-10,13,15,24H,3-4,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: LTSFYNVHZVHYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-chloro-4-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.711365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7494254
• LogD (pH = 7.4): 3.4079974
• Log P: 3.630547
• 摩尔折射率: 100.5069 cm^3
• 极化性: 38.26744 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: 4.28
• LOG S: -4.2
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4