1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 357354
• 分子式: C16H19FN4OS2
• 平均质量: 366.4766632
• 单一同位素质量: 366.09843147
• SMILES: s1c(nnc1C)SCC(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H19FN4OS2/c1-11-19-20-16(24-11)23-10-15(22)21-7-3-6-14(9-21)18-13-5-2-4-12(17)8-13/h2,4-5,8,14,18H,3,6-7,9-10H2,1H3
• InChIKey: CHGSLRDYVVULEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-(3-fluorophenyl)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.743143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8669808
• LogD (pH = 7.4): 1.8735636
• Log P: 1.8736482
• 摩尔折射率: 97.6203 cm^3
• 极化性: 35.929035 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5