4-{[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylaniline

• ChemBase编号: 413257
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(n1)CCOC)C1CCN(CC1)C)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COCCc1nn(c(n1)Cc1ccc(cc1)N(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O/c1-23(2)17-7-5-16(6-8-17)15-20-21-19(11-14-26-4)22-25(20)18-9-12-24(3)13-10-18/h5-8,18H,9-15H2,1-4H3
• InChIKey: OOHLESIPTRKCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylaniline
• IUPAC传统名: 4-{[5-(2-methoxyethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylaniline
• 别名: (4-{[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68993497
• LogD (pH = 7.4): 1.1424553
• Log P: 2.3970544
• 摩尔折射率: 118.955 cm^3
• 极化性: 40.332226 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.62
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7