1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 591566
• 分子式: C23H24F2N4O3
• 平均质量: 442.4584664
• 单一同位素质量: 442.18164709
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H24F2N4O3/c1-31-17-6-2-7-18(11-17)32-15-16-5-4-10-28(12-16)23(30)22-14-29(27-26-22)13-19-20(24)8-3-9-21(19)25/h2-3,6-9,11,14,16H,4-5,10,12-13,15H2,1H3
• InChIKey: XFQQEFTWRZGJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-{[1-(2,6-difluorobenzyl)-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): 3.710647
• LogD (pH = 7.4): 3.710647
• Log P: 3.710647
• 摩尔折射率: 126.0302 cm^3
• 极化性: 43.000828 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: 3.08
• LOG S: -5.24
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6