methyl(2-phenoxyethyl){[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine

• ChemBase编号: 366050
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n(cc(n1)CN(CCOc1ccccc1)C)C1CCNCC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCNCC1)CCOc1ccccc1
• InChI: InChI=1S/C17H25N5O/c1-21(11-12-23-17-5-3-2-4-6-17)13-15-14-22(20-19-15)16-7-9-18-10-8-16/h2-6,14,16,18H,7-13H2,1H3
• InChIKey: QJFSDGOJWAORAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenoxyethyl){[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine
• IUPAC传统名: methyl(2-phenoxyethyl){[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}amine
• 别名: N-methyl-2-phenoxy-N-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1658359
• LogD (pH = 7.4): -1.3654213
• Log P: 1.3309065
• 摩尔折射率: 102.0475 cm^3
• 极化性: 35.34501 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 0.96
• LOG S: -1.31
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7