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

• ChemBase编号: 347089
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H24N4OS/c1-4-16-21-13(3)18(26-16)20(25)24-10-8-14(9-11-24)19-22-15-7-5-6-12(2)17(15)23-19/h5-7,14H,4,8-11H2,1-3H3,(H,22,23)
• InChIKey: OASQQPRXLZXZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.854371
• LogD (pH = 7.4): 3.202664
• Log P: 3.2098877
• 摩尔折射率: 103.77 cm^3
• 极化性: 40.461353 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: 2.56
• LOG S: -4.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3