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

• ChemBase编号: 715170
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1Cc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C21H26N6/c1-25-20(14-26-10-8-22-15-26)23-24-21(25)18-7-4-9-27(13-18)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,8,10,15,18-19H,4,7,9,11-14H2,1H3
• InChIKey: KIOKTNKTMLISTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.034789
• LogD (pH = 7.4): -0.36858022
• Log P: 1.8992337
• 摩尔折射率: 108.2772 cm^3
• 极化性: 40.353905 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.77
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4