N-methyl-N-(1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propan-2-yl)aniline

• ChemBase编号: 492228
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c2n(CC(N(c3ccccc3)C)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(N(c1ccccc1)C)Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C20H27N7/c1-16(25(2)17-6-4-3-5-7-17)14-26-13-12-22-20(26)19-15-27(24-23-19)18-8-10-21-11-9-18/h3-7,12-13,15-16,18,21H,8-11,14H2,1-2H3
• InChIKey: NKNQKZOMUXRDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propan-2-yl)aniline
• IUPAC传统名: N-methyl-N-(1-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}propan-2-yl)aniline
• 别名: N-methyl-N-{1-methyl-2-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]ethyl}aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8135001
• LogD (pH = 7.4): -0.1035462
• Log P: 2.5061545
• 摩尔折射率: 128.9923 cm^3
• 极化性: 41.306248 Å^3
• 极化表面积: 63.8 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: 1.55
• LOG S: -2.18
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6