N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 578862
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CN1CCCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1ccc(cc1)C)CN1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-14-5-7-15(8-6-14)24-12-9-17-20-21-18(25-17)19-16(23)13-22-10-3-2-4-11-22/h5-8H,2-4,9-13H2,1H3,(H,19,21,23)
• InChIKey: IXIQGGLGQWNITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(piperidin-1-yl)acetamide
• 别名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.287977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.072963
• LogD (pH = 7.4): 2.778681
• Log P: 2.8025193
• 摩尔折射率: 101.4399 cm^3
• 极化性: 37.79709 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.72
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7