4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(cyclohex-3-ene-1-carbonyl)piperidine

• ChemBase编号: 664416
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC=CCC2)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C19H30N4O/c1-2-3-9-18-15-23(21-20-18)14-16-10-12-22(13-11-16)19(24)17-7-5-4-6-8-17/h4-5,15-17H,2-3,6-14H2,1H3
• InChIKey: ZFMRGTFQKALUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(cyclohex-3-ene-1-carbonyl)piperidine
• IUPAC传统名: 4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-(cyclohex-3-ene-1-carbonyl)piperidine
• 别名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(cyclohex-3-en-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2071493
• LogD (pH = 7.4): 3.207155
• Log P: 3.2071552
• 摩尔折射率: 108.5979 cm^3
• 极化性: 36.917522 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6