1-(cyclohex-3-en-1-ylmethyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 532216
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1nc(cn1CC1CCN(CC2CC=CCC2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C17H28N4O/c1-22-14-17-13-21(19-18-17)12-16-7-9-20(10-8-16)11-15-5-3-2-4-6-15/h2-3,13,15-16H,4-12,14H2,1H3
• InChIKey: NULVJTGHTDNJKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2601849
• LogD (pH = 7.4): -0.5438173
• Log P: 2.2172472
• 摩尔折射率: 101.494 cm^3
• 极化性: 34.316505 Å^3
• 极化表面积: 43.18 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: 1.92
• LOG S: -2.05
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6