2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 441262
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H23N5OS/c1-13-3-4-15-16(11-13)22-19(21-15)26-12-17(25)24-8-5-14(6-9-24)18-20-7-10-23(18)2/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: ZHUUTHVAKKBTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 5-methyl-2-({2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.663256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6431736
• LogD (pH = 7.4): 2.356894
• Log P: 2.3904245
• 摩尔折射率: 104.1781 cm^3
• 极化性: 41.012547 Å^3
• 极化表面积: 66.81 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: 2.73
• LOG S: -4.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4