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

• ChemBase编号: 530307
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1nc(cn1CC1CCN(Cc2ccc(n3ncnc3)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C18H24N8/c19-9-17-12-25(23-22-17)11-16-5-7-24(8-6-16)10-15-1-3-18(4-2-15)26-14-20-13-21-26/h1-4,12-14,16H,5-11,19H2
• InChIKey: KZUFCZKKQWYPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.921673
• LogD (pH = 7.4): -1.6675091
• Log P: 0.8386492
• 摩尔折射率: 113.6871 cm^3
• 极化性: 39.01562 Å^3
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.14
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6