(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 388006
• 分子式: C26H27N3OS
• 平均质量: 429.57708
• 单一同位素质量: 429.1874835
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H27N3OS/c30-26(24-7-4-16-31-24)22-12-14-29(15-13-22)18-23-17-27-28-25(23)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h1-11,16-17,22,26,30H,12-15,18H2,(H,27,28)
• InChIKey: SAHSJPSXHNGDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.730251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6051834
• LogD (pH = 7.4): 4.372725
• Log P: 5.3749094
• 摩尔折射率: 127.9035 cm^3
• 极化性: 51.67551 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.52
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6