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

• ChemBase编号: 631874
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1(ncc(c1)CN1CCC(C(c2sccc2)O)CC1)c1ccccc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H23N3OS/c24-20(19-7-4-12-25-19)17-8-10-22(11-9-17)14-16-13-21-23(15-16)18-5-2-1-3-6-18/h1-7,12-13,15,17,20,24H,8-11,14H2
• InChIKey: ZXGADTFYWWLFPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2426496
• LogD (pH = 7.4): 2.9626186
• Log P: 3.476243
• 摩尔折射率: 102.6774 cm^3
• 极化性: 39.958458 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.18
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5