[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 665751
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C20H21N3O2S/c24-19(18-7-4-12-26-18)15-8-10-22(11-9-15)20(25)16-13-21-23(14-16)17-5-2-1-3-6-17/h1-7,12-15,19,24H,8-11H2
• InChIKey: JWNWCIDDAVOOMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8328333
• LogD (pH = 7.4): 2.8328383
• Log P: 2.8328385
• 摩尔折射率: 103.0065 cm^3
• 极化性: 39.426407 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4