(1-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 525971
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1nc(cn1CC1CCN(Cc2ncccc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C15H22N6/c16-9-15-12-21(19-18-15)10-13-4-7-20(8-5-13)11-14-3-1-2-6-17-14/h1-3,6,12-13H,4-5,7-11,16H2
• InChIKey: ZIASYIHRCNCVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.407497
• LogD (pH = 7.4): -1.048615
• Log P: 0.30314982
• 摩尔折射率: 93.4722 cm^3
• 极化性: 31.924538 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: 0.23
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5