1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 862252
• 分子式: C18H22N2O2S2
• 平均质量: 362.50948
• 单一同位素质量: 362.11226995
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O2S2/c1-11(2)17-19-12(3)16(24-17)18(22)20-8-4-6-13(10-20)15(21)14-7-5-9-23-14/h5,7,9,11,13H,4,6,8,10H2,1-3H3
• InChIKey: YSSMXOAFFDEJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(thiophene-2-carbonyl)piperidine
• 别名: {1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.247777
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4565108
• LogD (pH = 7.4): 3.4565654
• Log P: 3.456566
• 摩尔折射率: 97.0908 cm^3
• 极化性: 36.838486 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4