1,3-dimethyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one

• ChemBase编号: 859792
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(C(=O)N(CC1)C)C)C1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C1N(C)CCN(C1C)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C16H23N3O2S/c1-12-15(20)17(2)9-10-19(12)13-5-7-18(8-6-13)16(21)14-4-3-11-22-14/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: YRYILRNRLVTTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
• 别名: 1,3-dimethyl-4-[1-(2-thienylcarbonyl)piperidin-4-yl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83240056
• LogD (pH = 7.4): 0.56569326
• Log P: 0.72655785
• 摩尔折射率: 87.4959 cm^3
• 极化性: 33.394512 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.78
• LOG S: -2.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2