N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 850692
• 分子式: C22H24N4O2S2
• 平均质量: 440.58156
• 单一同位素质量: 440.13406803
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2nsnc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(c1cnsn1)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2S2/c1-25(22(28)20-8-5-13-29-20)19(14-16-6-3-2-4-7-16)17-9-11-26(12-10-17)21(27)18-15-23-30-24-18/h2-8,13,15,17,19H,9-12,14H2,1H3
• InChIKey: FZZIAEJLSXWAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5937986
• LogD (pH = 7.4): 3.5937986
• Log P: 3.5937986
• 摩尔折射率: 120.4725 cm^3
• 极化性: 44.857418 Å^3
• 极化表面积: 66.4 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: 2.49
• LOG S: -4.39
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6