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

• ChemBase编号: 418011
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc(OCCO)ccc2)CC1)C)CC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H30N4O3/c1-3-24-19(21-22(2)20(24)26)14-16-7-9-23(10-8-16)15-17-5-4-6-18(13-17)27-12-11-25/h4-6,13,16,25H,3,7-12,14-15H2,1-2H3
• InChIKey: DJGZVXJMJOBCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2651355
• LogD (pH = 7.4): 0.42376077
• Log P: 1.7962288
• 摩尔折射率: 105.3771 cm^3
• 极化性: 40.550777 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.03
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 8