1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 456911
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(nc(nn1Cc1cc(ccc1)C)CC1CCN(CC1)C)Cn1nccn1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nccn1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N7/c1-16-4-3-5-18(12-16)14-26-20(15-27-21-8-9-22-27)23-19(24-26)13-17-6-10-25(2)11-7-17/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3
• InChIKey: OPVZBGODYJWBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-{[1-(3-methylbenzyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.97
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.4710779
• LogD (pH = 7.4): 1.2153034
• Log P: 2.74469
• 摩尔折射率: 130.4867 cm^3
• 极化性: 40.254025 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5