1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 463333
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O3/c1-30-19-8-4-9-20(12-19)31-16-17-6-5-11-27(13-17)23(29)22-15-28(26-25-22)14-18-7-2-3-10-21(18)24/h2-4,7-10,12,15,17H,5-6,11,13-14,16H2,1H3
• InChIKey: JWYJEXGEUPDPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5679452
• LogD (pH = 7.4): 3.5679452
• Log P: 3.5679452
• 摩尔折射率: 125.8138 cm^3
• 极化性: 43.267017 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.06
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6