2-[4-(3-aminothiophene-2-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 780236
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(ccs1)N
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C(=O)c1sccc1N
• InChI: InChI=1S/C16H24N4O2S/c17-13-4-11-23-15(13)16(22)20-9-7-18(8-10-20)12-14(21)19-5-2-1-3-6-19/h4,11H,1-3,5-10,12,17H2
• InChIKey: IOPFOCYZKXOFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-aminothiophene-2-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(3-aminothiophene-2-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 2-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}carbonyl)-3-thiophenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51396453
• LogD (pH = 7.4): 0.81548494
• Log P: 0.8210722
• 摩尔折射率: 92.4124 cm^3
• 极化性: 34.52891 Å^3
• 极化表面积: 69.88 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: 1.42
• LOG S: -2.87
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3