1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 336824
• 分子式: C17H17F2N3O2S2
• 平均质量: 397.4625864
• 单一同位素质量: 397.07302524
• SMILES: s1c(nnc1C)SCC(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CSc1nnc(s1)C)F
• InChI: InChI=1S/C17H17F2N3O2S2/c1-10-20-21-17(26-10)25-9-15(23)22-6-2-3-11(8-22)16(24)13-7-12(18)4-5-14(13)19/h4-5,7,11H,2-3,6,8-9H2,1H3
• InChIKey: JFOUORAINUJJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: (2,5-difluorophenyl)(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.329132
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2595415
• LogD (pH = 7.4): 2.2595437
• Log P: 2.2595437
• 摩尔折射率: 98.3877 cm^3
• 极化性: 36.47479 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.39
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5