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

• ChemBase编号: 419810
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2c(ccc(c2)Cl)O)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H24ClN3O/c1-15-4-6-16(7-5-15)20-12-24-25-22(20)17-3-2-10-26(13-17)14-18-11-19(23)8-9-21(18)27/h4-9,11-12,17,27H,2-3,10,13-14H2,1H3,(H,24,25)
• InChIKey: CBRMZNJPKRDNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7575593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6806896
• LogD (pH = 7.4): 3.1718109
• Log P: 3.5859864
• 摩尔折射率: 111.8925 cm^3
• 极化性: 43.68481 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