1-[(2-ethoxyphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 570591
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(OCC)cccc2)CCC1)C
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H28N6O/c1-3-28-19-9-5-4-7-17(19)13-26-11-6-8-18(14-26)21-24-23-20(25(21)2)15-27-12-10-22-16-27/h4-5,7,9-10,12,16,18H,3,6,8,11,13-15H2,1-2H3
• InChIKey: DWZAYABGMAZJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethoxyphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-ethoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-ethoxybenzyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.690885
• LogD (pH = 7.4): 0.52345645
• Log P: 1.7100537
• 摩尔折射率: 111.7542 cm^3
• 极化性: 41.911964 Å^3
• 极化表面积: 61.0 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: 0
• Log P: 1.93
• LOG S: -2.61
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7