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

• ChemBase编号: 363680
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(nc(nn1CCc1ccccc1)CC1CCN(CC1)C)Cn1nccn1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nccn1)CCc1ccccc1
• InChI: InChI=1S/C20H27N7/c1-25-12-7-18(8-13-25)15-19-23-20(16-27-21-10-11-22-27)26(24-19)14-9-17-5-3-2-4-6-17/h2-6,10-11,18H,7-9,12-16H2,1H3
• InChIKey: HXOAZQOMNKRPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[1-(2-phenylethyl)-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-(2-phenylethyl)-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[1-(2-phenylethyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-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): -0.6968351
• LogD (pH = 7.4): 0.98941535
• Log P: 2.5191827
• 摩尔折射率: 130.2005 cm^3
• 极化性: 40.255577 Å^3
• 极化表面积: 64.66 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: 2.38
• LOG S: -2.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7