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

• ChemBase编号: 778586
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C20H21N3O2S/c24-19(18-2-1-13-26-18)15-8-11-23(12-9-15)20(25)16-5-3-14(4-6-16)17-7-10-21-22-17/h1-7,10,13,15,19,24H,8-9,11-12H2,(H,21,22)
• InChIKey: OJUJNPDMUUYLTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0841312
• LogD (pH = 7.4): 3.0842779
• Log P: 3.0842798
• 摩尔折射率: 103.0964 cm^3
• 极化性: 40.095905 Å^3
• 极化表面积: 69.22 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: 1.52
• LOG S: -3.18
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4