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

• ChemBase编号: 835579
• 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)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H23N5OS/c1-14-4-5-16-17(9-14)22-19(21-16)26-12-18(25)24-7-2-3-15(11-24)10-23-8-6-20-13-23/h4-6,8-9,13,15H,2-3,7,10-12H2,1H3,(H,21,22)
• InChIKey: XCVRZIKZIQTAHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.663293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7257476
• LogD (pH = 7.4): 2.2404225
• Log P: 2.3096974
• 摩尔折射率: 104.1814 cm^3
• 极化性: 41.09452 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5