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

• ChemBase编号: 327168
• 分子式: C22H22F2N4O2
• 平均质量: 412.4324864
• 单一同位素质量: 412.1710824
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O2/c1-15-4-2-5-17(12-15)30-16-8-10-27(11-9-16)22(29)21-14-28(26-25-21)13-18-19(23)6-3-7-20(18)24/h2-7,12,14,16H,8-11,13H2,1H3
• InChIKey: QICUWWADDKEEEF-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}-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(3-methylphenoxy)piperidine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8795822
• LogD (pH = 7.4): 3.8795824
• Log P: 3.8795824
• 摩尔折射率: 119.889 cm^3
• 极化性: 40.378277 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.88
• LOG S: -5.43
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5