N-[5-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}sulfonyl)-1,3-thiazol-2-yl]acetamide

• ChemBase编号: 371959
• 分子式: C18H24N4O3S2
• 平均质量: 408.53816
• 单一同位素质量: 408.12898265
• SMILES: S(=O)(=O)(c1sc(nc1)NC(=O)C)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(=O)Nc1ncc(s1)S(=O)(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O3S2/c1-12-6-7-15(9-13(12)2)21-16-5-4-8-22(11-16)27(24,25)17-10-19-18(26-17)20-14(3)23/h6-7,9-10,16,21H,4-5,8,11H2,1-3H3,(H,19,20,23)
• InChIKey: TWALJLOHHXNRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}sulfonyl)-1,3-thiazol-2-yl]acetamide
• IUPAC传统名: N-(5-{3-[(3,4-dimethylphenyl)amino]piperidin-1-ylsulfonyl}-1,3-thiazol-2-yl)acetamide
• 别名: N-[5-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}sulfonyl)-1,3-thiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.606325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.439892
• LogD (pH = 7.4): 2.5386074
• Log P: 2.5402842
• 摩尔折射率: 108.2903 cm^3
• 极化性: 41.113136 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.81
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4