1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-propoxypiperidine

• ChemBase编号: 660516
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-3-11-25-17-9-6-10-22(13-17)19(24)18-14-23(21-20-18)12-16-8-5-4-7-15(16)2/h4-5,7-8,14,17H,3,6,9-13H2,1-2H3
• InChIKey: GQYZXBVHOZFTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-propoxypiperidine
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-propoxypiperidine
• 别名: 1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-propoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2398865
• LogD (pH = 7.4): 3.2398868
• Log P: 3.2398868
• 摩尔折射率: 108.9993 cm^3
• 极化性: 36.923378 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.42
• LOG S: -4.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4