2-(3-methylphenoxy)-1-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 586172
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1nc(cn1C1CCN(C(=O)COc2cc(ccc2)C)CC1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-16-5-4-6-18(13-16)28-15-21(27)25-11-8-17(9-12-25)26-14-20(23-24-26)19-7-2-3-10-22-19/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3
• InChIKey: BPHZCOSQDRFDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenoxy)-1-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylphenoxy)-1-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(1-{1-[(3-methylphenoxy)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 16.585424
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5055022
• LogD (pH = 7.4): 2.505509
• Log P: 2.5055091
• 摩尔折射率: 116.2793 cm^3
• 极化性: 41.72986 Å^3
• 极化表面积: 73.14 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: 1.8
• LOG S: -3.49
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5