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

• ChemBase编号: 734497
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: s1c(nnc1C)SCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4OS2/c1-12-6-7-15(9-13(12)2)19-16-5-4-8-22(10-16)17(23)11-24-18-21-20-14(3)25-18/h6-7,9,16,19H,4-5,8,10-11H2,1-3H3
• InChIKey: HSGLHYGCQCEKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-(3,4-dimethylphenyl)-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): 2.6340244
• LogD (pH = 7.4): 2.7559884
• Log P: 2.7577891
• 摩尔折射率: 107.4863 cm^3
• 极化性: 39.73019 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: 2.81
• LOG S: -5.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5