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

• ChemBase编号: 817625
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(c(nnc1)CC1CCN(CC1)CCCC)c1ccccc1
• Canonical SMILES: CCCCN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C18H26N4/c1-2-3-11-21-12-9-16(10-13-21)14-18-20-19-15-22(18)17-7-5-4-6-8-17/h4-8,15-16H,2-3,9-14H2,1H3
• InChIKey: CBDAIIUYEHIJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52948314
• LogD (pH = 7.4): 0.59282905
• Log P: 2.8981497
• 摩尔折射率: 102.8383 cm^3
• 极化性: 35.70274 Å^3
• 极化表面积: 33.95 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: 3.19
• LOG S: -3.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6