N-methyl-N-({3-[(1-methylpiperidin-4-yl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}methyl)aniline

• ChemBase编号: 473608
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1ncccc1)CN(c1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CN(c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C22H28N6/c1-26-14-11-18(12-15-26)16-20-24-22(17-27(2)19-8-4-3-5-9-19)28(25-20)21-10-6-7-13-23-21/h3-10,13,18H,11-12,14-17H2,1-2H3
• InChIKey: ZZUHZGFBILSAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({3-[(1-methylpiperidin-4-yl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}methyl)aniline
• IUPAC传统名: N-methyl-N-({5-[(1-methylpiperidin-4-yl)methyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}methyl)aniline
• 别名: N-methyl-N-({3-[(1-methylpiperidin-4-yl)methyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}methyl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7300058
• LogD (pH = 7.4): 2.4196568
• Log P: 3.9396648
• 摩尔折射率: 115.0444 cm^3
• 极化性: 42.98969 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.02
• LOG S: -3.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6