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

• ChemBase编号: 732403
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-2-14-17-16(19-18-14)24-12-15(22)21-5-3-13(4-6-21)11-20-7-9-23-10-8-20/h13H,2-12H2,1H3,(H,17,18,19)
• InChIKey: BDVAACBTHMEKHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.398436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1745454
• LogD (pH = 7.4): 0.5227479
• Log P: 0.745906
• 摩尔折射率: 97.5944 cm^3
• 极化性: 37.029182 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6