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

• ChemBase编号: 664813
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)O)Cl)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H24ClN3O/c1-15-4-2-5-17(10-15)19-12-24-25-22(19)18-6-3-9-26(14-18)13-16-7-8-21(27)20(23)11-16/h2,4-5,7-8,10-12,18,27H,3,6,9,13-14H2,1H3,(H,24,25)
• InChIKey: MMLJEVDZXPTNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4235334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0911987
• LogD (pH = 7.4): 3.621043
• Log P: 3.8041732
• 摩尔折射率: 111.8925 cm^3
• 极化性: 43.712685 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: 4.69
• LOG S: -5.72
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4