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

• ChemBase编号: 487774
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H22N6OS/c1-11-4-3-5-14-16(11)21-17(20-14)13-6-8-24(9-7-13)15(25)10-26-18-19-12(2)22-23-18/h3-5,13H,6-10H2,1-2H3,(H,20,21)(H,19,22,23)
• InChIKey: WFGABDOMAQZJIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.309582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2484815
• LogD (pH = 7.4): 2.5502877
• Log P: 2.6065652
• 摩尔折射率: 103.8125 cm^3
• 极化性: 40.12976 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4