3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 488506
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: c1(C(=O)C2CN(C(=O)CCc3nc(sc3)N)CCC2)c(ccs1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O2S2/c1-11-6-8-23-16(11)15(22)12-3-2-7-20(9-12)14(21)5-4-13-10-24-17(18)19-13/h6,8,10,12H,2-5,7,9H2,1H3,(H2,18,19)
• InChIKey: UJYFLEMVGHOELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.454935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4324455
• LogD (pH = 7.4): 2.4927359
• Log P: 2.493565
• 摩尔折射率: 96.5166 cm^3
• 极化性: 36.42419 Å^3
• 极化表面积: 76.29 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: 2.09
• LOG S: -3.63
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5