1-[2-(2-ethoxyethoxy)benzoyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 753072
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(c1c(OCCOCC)cccc1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H28N4O3/c1-3-26-12-13-27-18-7-5-4-6-17(18)20(25)24-10-8-16(9-11-24)14-19-22-21-15-23(19)2/h4-7,15-16H,3,8-14H2,1-2H3
• InChIKey: KVDRSDCOUOXOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethoxyethoxy)benzoyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[2-(2-ethoxyethoxy)benzoyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[2-(2-ethoxyethoxy)benzoyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1485804
• LogD (pH = 7.4): 1.1495104
• Log P: 1.1495222
• 摩尔折射率: 106.0648 cm^3
• 极化性: 39.449802 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 0.63
• LOG S: -2.46
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8