5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 756725
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1C(C(=O)N2CCC(c3n(ccn3)CC)CC2)CSC(C1=O)(C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-20-10-7-18-14(20)12-5-8-21(9-6-12)15(22)13-11-24-17(2,3)16(23)19-13/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,19,23)
• InChIKey: ZHBGHOQZULSJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 11.019603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12009648
• LogD (pH = 7.4): 0.531511
• Log P: 0.56241214
• 摩尔折射率: 95.5667 cm^3
• 极化性: 36.893093 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.04
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3