2-methoxy-1-{3-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 588819
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ncn1)CCc1ccccc1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-24-13-17(23)21-10-5-8-16(12-21)18-19-14-20-22(18)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3
• InChIKey: YJDZYSXNNCATOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.83055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5460116
• LogD (pH = 7.4): 1.5460904
• Log P: 1.5460913
• 摩尔折射率: 104.2407 cm^3
• 极化性: 35.283688 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6