4-ethyl-3-[1-(4-hydroxybenzoyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 341780
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ccc(cc2)O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C17H22N4O3/c1-3-21-15(18-19(2)17(21)24)13-5-4-10-20(11-13)16(23)12-6-8-14(22)9-7-12/h6-9,13,22H,3-5,10-11H2,1-2H3
• InChIKey: LVILLPVEFADDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(4-hydroxybenzoyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(4-hydroxybenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(4-hydroxybenzoyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.461637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6638671
• LogD (pH = 7.4): 1.6284435
• Log P: 1.6643384
• 摩尔折射率: 90.2025 cm^3
• 极化性: 33.83749 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.41
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3