{4-[(4-chlorophenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 792824
• 分子式: C19H26ClN3O3S
• 平均质量: 411.94604
• 单一同位素质量: 411.13834039
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1c(C)nn(c1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O3S/c1-14-18(15(2)22(3)21-14)27(25,26)23-10-8-19(13-24,9-11-23)12-16-4-6-17(20)7-5-16/h4-7,24H,8-13H2,1-3H3
• InChIKey: HBNBHUOQVRWBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(trimethylpyrazol-4-ylsulfonyl)piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1243658
• LogD (pH = 7.4): 2.1244972
• Log P: 2.1244988
• 摩尔折射率: 119.0951 cm^3
• 极化性: 41.917522 Å^3
• 极化表面积: 75.43 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4