ethyl 5-{[1-(thian-4-yl)piperidin-4-yl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 578199
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-24-17(23)15-14(18-11-19-15)16(22)20-12-3-7-21(8-4-12)13-5-9-25-10-6-13/h11-13H,2-10H2,1H3,(H,18,19)(H,20,22)
• InChIKey: IMUCCPGAPCGHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[1-(thian-4-yl)piperidin-4-yl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[1-(thian-4-yl)piperidin-4-yl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.308007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1273699
• LogD (pH = 7.4): -2.5132716
• Log P: -2.1185837
• 摩尔折射率: 99.1715 cm^3
• 极化性: 37.84753 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.58
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6