ethyl 2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 536926
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-16(23)11-13-7-5-6-10-22(13)18(24)15-9-4-3-8-14(15)17-19-12-20-21-17/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H,19,20,21)
• InChIKey: LWKJASZRAHYQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 8.823107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2183018
• LogD (pH = 7.4): 2.202754
• Log P: 2.218543
• 摩尔折射率: 105.3163 cm^3
• 极化性: 35.99174 Å^3
• 极化表面积: 88.18 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: 0.77
• LOG S: -2.35
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6