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

• ChemBase编号: 690130
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)CC
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H28N4O2/c1-5-23-18(20-21-19(23)24)15-8-10-22(11-9-15)12-16-6-7-17(25-4)14(3)13(16)2/h6-7,15H,5,8-12H2,1-4H3,(H,21,24)
• InChIKey: CCZJVYOCHMWTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.544043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12584206
• LogD (pH = 7.4): 1.4412512
• Log P: 2.9342465
• 摩尔折射率: 99.6954 cm^3
• 极化性: 37.929287 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5