4-[hydroxy(thiophen-2-yl)methyl]-N-(1H-indazol-6-yl)piperidine-1-carboxamide

• ChemBase编号: 842445
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H20N4O2S/c23-17(16-2-1-9-25-16)12-5-7-22(8-6-12)18(24)20-14-4-3-13-11-19-21-15(13)10-14/h1-4,9-12,17,23H,5-8H2,(H,19,21)(H,20,24)
• InChIKey: MYPOYPPCWMMYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(thiophen-2-yl)methyl]-N-(1H-indazol-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(thiophen-2-yl)methyl]-N-(1H-indazol-6-yl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(2-thienyl)methyl]-N-1H-indazol-6-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821863
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1235855
• LogD (pH = 7.4): 2.1235902
• Log P: 2.1236064
• 摩尔折射率: 99.1212 cm^3
• 极化性: 37.99655 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.24
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3