4-{1-[5-(propan-2-yl)thiophene-3-carbonyl]piperazine-2-carbonyl}morpholine

• ChemBase编号: 711471
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)cc(sc1)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1csc(c1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C17H25N3O3S/c1-12(2)15-9-13(11-24-15)16(21)20-4-3-18-10-14(20)17(22)19-5-7-23-8-6-19/h9,11-12,14,18H,3-8,10H2,1-2H3
• InChIKey: XDKAJXTUPXXVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(propan-2-yl)thiophene-3-carbonyl]piperazine-2-carbonyl}morpholine
• IUPAC传统名: 4-[1-(5-isopropylthiophene-3-carbonyl)piperazine-2-carbonyl]morpholine
• 别名: 4-({1-[(5-isopropyl-3-thienyl)carbonyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.61

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.796135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56646895
• LogD (pH = 7.4): 0.8388088
• Log P: 1.0050491
• 摩尔折射率: 93.3629 cm^3
• 极化性: 35.86854 Å^3
• 极化表面积: 61.88 Å^2