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

• ChemBase编号: 336291
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N5OS/c1-12-4-5-14-15(9-12)22-18(21-14)25-11-16(24)23-8-2-3-13(10-23)17-19-6-7-20-17/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: UTTBSZPCDLQVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.660561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.515274
• LogD (pH = 7.4): 2.2790322
• Log P: 2.322656
• 摩尔折射率: 99.1274 cm^3
• 极化性: 39.251358 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4