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

• ChemBase编号: 532783
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H24N4OS/c1-4-15-18(26-13(3)21-15)20(25)24-10-6-8-14(11-24)19-22-16-9-5-7-12(2)17(16)23-19/h5,7,9,14H,4,6,8,10-11H2,1-3H3,(H,22,23)
• InChIKey: CZBFCHVIHGJQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-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): 3.0239887
• LogD (pH = 7.4): 3.3589883
• Log P: 3.3657951
• 摩尔折射率: 103.616 cm^3
• 极化性: 40.46111 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: 2.61
• LOG S: -4.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3