2-(cyclohex-1-en-1-yl)-1-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 674957
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-23-13-15-12-21(19-18-15)16-7-9-20(10-8-16)17(22)11-14-5-3-2-4-6-14/h5,12,16H,2-4,6-11,13H2,1H3
• InChIKey: ABYJRKCKBYOGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-cyclohexen-1-ylacetyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1277019
• LogD (pH = 7.4): 1.1277033
• Log P: 1.1277033
• 摩尔折射率: 100.7129 cm^3
• 极化性: 34.09348 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: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5