2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 750488
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc(sc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C20H24N4OS/c1-12(2)19-21-13(3)17(26-19)20(25)24-10-6-7-14(11-24)18-22-15-8-4-5-9-16(15)23-18/h4-5,8-9,12,14H,6-7,10-11H2,1-3H3,(H,22,23)
• InChIKey: JSADWEFQRNJKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1967268
• LogD (pH = 7.4): 3.3921125
• Log P: 3.39536
• 摩尔折射率: 103.1493 cm^3
• 极化性: 40.539066 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3