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

• ChemBase编号: 396487
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc(c(cc2)OC)COC)CC1)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H28N4O3/c1-4-23-18(20-21-19(23)24)15-7-9-22(10-8-15)12-14-5-6-17(26-3)16(11-14)13-25-2/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: ZCMCCFXIVLFAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94465405
• LogD (pH = 7.4): 0.80170995
• Log P: 1.94983
• 摩尔折射率: 101.1801 cm^3
• 极化性: 38.777985 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 7