3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 843575
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H31N3O3S/c1-3-22-10-12-23(13-11-22)20(26)5-4-17-6-8-24(9-7-17)21(27)18-14-19(16(2)25)28-15-18/h14-15,17H,3-13H2,1-2H3
• InChIKey: DBSKAAJIINGGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-[4-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.763559
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5351123
• LogD (pH = 7.4): 1.0249299
• Log P: 1.292385
• 摩尔折射率: 112.1948 cm^3
• 极化性: 42.665714 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.16
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5