[1-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 699353
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2sc(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H24N6S/c1-14-4-2-3-5-18(14)19-21-11-17(26-19)13-24-8-6-16(7-9-24)25-12-15(10-20)22-23-25/h2-5,11-12,16H,6-10,13,20H2,1H3
• InChIKey: QZDZVBXCKAHSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.929255
• LogD (pH = 7.4): 0.5099551
• Log P: 2.3081734
• 摩尔折射率: 126.4686 cm^3
• 极化性: 40.797813 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.66
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5