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

• ChemBase编号: 549031
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6OS/c1-12-19-18(23-22-12)26-11-17(25)24-8-4-5-13(10-24)9-16-20-14-6-2-3-7-15(14)21-16/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: YRJMIDZFJOZELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.309084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1343386
• LogD (pH = 7.4): 2.31816
• Log P: 2.3712366
• 摩尔折射率: 103.2694 cm^3
• 极化性: 40.207294 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5