1-[4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 504459
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)nsnc1
• Canonical SMILES: O=C(c1cnsn1)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C16H17N3O2S/c1-12(20)16(13-5-3-2-4-6-13)7-9-19(10-8-16)15(21)14-11-17-22-18-14/h2-6,11H,7-10H2,1H3
• InChIKey: KQZFEFIIEWCKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethanone
• 别名: 1-[4-phenyl-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1320946
• LogD (pH = 7.4): 2.1320946
• Log P: 2.1320946
• 摩尔折射率: 85.863 cm^3
• 极化性: 31.981222 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.33
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3