N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine

• ChemBase编号: 577930
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H23N3OS2/c1-12-6-7-14(9-13(12)2)19-15-5-4-8-21(10-15)17(22)16-11-24-18(20-16)23-3/h6-7,9,11,15,19H,4-5,8,10H2,1-3H3
• InChIKey: ZGVQASARPIOJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.245689
• LogD (pH = 7.4): 4.39301
• Log P: 4.3952546
• 摩尔折射率: 103.5748 cm^3
• 极化性: 38.613815 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3