4-[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 384249
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C13H20N4OS/c18-13(12-9-14-10-15-12)17-3-1-11(2-4-17)16-5-7-19-8-6-16/h9-11H,1-8H2,(H,14,15)
• InChIKey: YIJJEWLUWZFBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-(1H-imidazol-5-ylcarbonyl)-4-piperidinyl]thiomorpholine

理论计算性质

JChem

• Acid pKa: 9.506578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.616462
• LogD (pH = 7.4): -1.7671806
• Log P: -0.80080605
• 摩尔折射率: 78.5733 cm^3
• 极化性: 29.69966 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2