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

• ChemBase编号: 755647
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H22ClN3O/c22-18-9-7-15(8-10-18)19-12-23-24-21(19)17-5-3-11-25(14-17)13-16-4-1-2-6-20(16)26/h1-2,4,6-10,12,17,26H,3,5,11,13-14H2,(H,23,24)
• InChIKey: LUOHCYIGBGDRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.964456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.995211
• LogD (pH = 7.4): 2.327193
• Log P: 2.9423525
• 摩尔折射率: 106.8513 cm^3
• 极化性: 41.926914 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: 4.22
• LOG S: -5.27
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4