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

• ChemBase编号: 481131
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1n(cc(n1)CN(CCCc1ccccc1)C)C1CCNCC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCNCC1)CCCc1ccccc1
• InChI: InChI=1S/C18H27N5/c1-22(13-5-8-16-6-3-2-4-7-16)14-17-15-23(21-20-17)18-9-11-19-12-10-18/h2-4,6-7,15,18-19H,5,8-14H2,1H3
• InChIKey: JFYIRDDBSAZISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.091415
• LogD (pH = 7.4): -0.82980543
• Log P: 2.1445599
• 摩尔折射率: 105.4639 cm^3
• 极化性: 36.4447 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.67
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7