4-{5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 526720
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24N4O2S/c24-16-3-1-14(2-4-16)17-13-18(21-20-17)19(25)23-7-5-15(6-8-23)22-9-11-26-12-10-22/h1-4,13,15,24H,5-12H2,(H,20,21)
• InChIKey: IXWPETWZACQMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.2155285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3381428
• LogD (pH = 7.4): 0.38642836
• Log P: 1.2094653
• 摩尔折射率: 106.051 cm^3
• 极化性: 41.230053 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.68
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3