dimethyl({[1-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl})amine

• ChemBase编号: 604488
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1nc(cn1CC1CCN(Cc2c(nc[nH]2)C)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H27N7/c1-13-16(18-12-17-13)11-22-6-4-14(5-7-22)8-23-10-15(19-20-23)9-21(2)3/h10,12,14H,4-9,11H2,1-3H3,(H,17,18)
• InChIKey: YDCTXARYOQQQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl})amine
• IUPAC传统名: dimethyl({[1-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methyl})amine
• 别名: N,N-dimethyl-1-[1-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9091685
• LogD (pH = 7.4): -0.77815205
• Log P: 0.18787995
• 摩尔折射率: 103.6444 cm^3
• 极化性: 35.088024 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.66
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6