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

• ChemBase编号: 315722
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1nc(cn1CC1CCN(Cc2ccc(n3cncc3)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H25N7/c20-11-18-14-26(23-22-18)13-17-5-8-24(9-6-17)12-16-1-3-19(4-2-16)25-10-7-21-15-25/h1-4,7,10,14-15,17H,5-6,8-9,11-13,20H2
• InChIKey: GLOFTVFHPIKJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.054635
• LogD (pH = 7.4): -1.4122403
• Log P: 1.2025149
• 摩尔折射率: 124.0997 cm^3
• 极化性: 39.914608 Å^3

Provided by Chembridge

• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.29