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

• ChemBase编号: 845480
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6OS/c1-12-19-18(22-21-12)26-11-16(25)24-9-7-13(8-10-24)17-20-14-5-3-4-6-15(14)23(17)2/h3-6,13H,7-11H2,1-2H3,(H,19,21,22)
• InChIKey: QMFSNMFCPICSKP-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-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-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: 8.309015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.180934
• LogD (pH = 7.4): 2.290836
• Log P: 2.3423452
• 摩尔折射率: 103.668 cm^3
• 极化性: 40.12677 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.47
• LOG S: -4.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4