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

• ChemBase编号: 446364
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cc(O)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N4O2/c1-3-21-16(18-19(2)17(21)23)14-7-5-9-20(12-14)11-13-6-4-8-15(22)10-13/h4,6,8,10,14,22H,3,5,7,9,11-12H2,1-2H3
• InChIKey: ZHIFPQXVSKLEBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24972676
• LogD (pH = 7.4): 1.9085319
• Log P: 2.1526716
• 摩尔折射率: 89.8734 cm^3
• 极化性: 34.330418 Å^3
• 极化表面积: 59.38 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: -0.1
• LOG S: -2.15
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4