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

• ChemBase编号: 332074
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H24ClN3O/c1-15-4-2-5-16(10-15)20-12-24-25-22(20)17-6-3-9-26(13-17)14-18-11-19(23)7-8-21(18)27/h2,4-5,7-8,10-12,17,27H,3,6,9,13-14H2,1H3,(H,24,25)
• InChIKey: UYJKVJJUUZXJNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.757791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.678869
• LogD (pH = 7.4): 3.1686254
• Log P: 3.584038
• 摩尔折射率: 111.8925 cm^3
• 极化性: 43.68584 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: 4.97
• LOG S: -5.76
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4