3-({4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 858709
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1nc(cn1CC1CCN(Cc2c(nccc2)NC)CC1)C(C)(C)C
• Canonical SMILES: CNc1ncccc1CN1CCC(CC1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H30N6/c1-19(2,3)17-14-25(23-22-17)12-15-7-10-24(11-8-15)13-16-6-5-9-21-18(16)20-4/h5-6,9,14-15H,7-8,10-13H2,1-4H3,(H,20,21)
• InChIKey: ZJHZSANCRFHHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({4-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-N-methylpyridin-2-amine
• 别名: 3-({4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}methyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21776505
• LogD (pH = 7.4): 2.0160642
• Log P: 3.01258
• 摩尔折射率: 114.8444 cm^3
• 极化性: 38.830036 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6