2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 436540
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)Cc2nc(sc2)C)CC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)Cc1csc(n1)C)cccc2
• InChI: InChI=1S/C26H28N4O2S/c1-18-7-9-22(10-8-18)32-16-25-28-23-5-3-4-6-24(23)30(25)21-11-13-29(14-12-21)26(31)15-20-17-33-19(2)27-20/h3-10,17,21H,11-16H2,1-2H3
• InChIKey: SKVRXTBLQFLGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(4-methylphenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 2-[(4-methylphenoxy)methyl]-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8454256
• LogD (pH = 7.4): 3.8916943
• Log P: 3.8923178
• 摩尔折射率: 129.0305 cm^3
• 极化性: 51.013283 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -6.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6