3-[3-(ethoxymethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

• ChemBase编号: 462887
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(nn1CCc1ccccc1)COCC)C1CN(CCC1)C
• Canonical SMILES: CCOCc1nn(c(n1)C1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O/c1-3-24-15-18-20-19(17-10-7-12-22(2)14-17)23(21-18)13-11-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3
• InChIKey: DYAJCCHVEFRANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(ethoxymethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine
• IUPAC传统名: 3-[5-(ethoxymethyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
• 别名: 3-[3-(ethoxymethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39531234
• LogD (pH = 7.4): 2.1868124
• Log P: 3.0836391
• 摩尔折射率: 109.3425 cm^3
• 极化性: 37.35571 Å^3
• 极化表面积: 43.18 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: 2.85
• LOG S: -3.02
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7