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

• ChemBase编号: 514702
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CCC1)CCOCc1ccccc1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCOCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H28N6O/c1-25-20(15-27-11-9-22-17-27)23-24-21(25)19-8-5-10-26(14-19)12-13-28-16-18-6-3-2-4-7-18/h2-4,6-7,9,11,17,19H,5,8,10,12-16H2,1H3
• InChIKey: HCQIMILAXBHAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)ethyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[2-(benzyloxy)ethyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[2-(benzyloxy)ethyl]-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): -1.8178755
• LogD (pH = 7.4): 0.4140667
• Log P: 1.4639415
• 摩尔折射率: 111.5859 cm^3
• 极化性: 41.927105 Å^3
• 极化表面积: 61.0 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: 1.51
• LOG S: -2.26
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8