4-methyl-2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 447872
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N4OS/c1-3-6-17-21-16(12-26-17)20(25)24-10-5-8-14(11-24)19-22-15-9-4-7-13(2)18(15)23-19/h4,7,9,12,14H,3,5-6,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: VTDQCSBGGRLWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5906727
• LogD (pH = 7.4): 3.9255989
• Log P: 3.9324045
• 摩尔折射率: 103.4694 cm^3
• 极化性: 40.54079 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4