1-methyl-3-(2-{3-methyl-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)piperidine

• ChemBase编号: 677881
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1(nc(nc1CCC1CN(CCC1)C)C)Cc1ccc(cc1)C
• Canonical SMILES: CN1CCCC(C1)CCc1nc(nn1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N4/c1-15-6-8-18(9-7-15)14-23-19(20-16(2)21-23)11-10-17-5-4-12-22(3)13-17/h6-9,17H,4-5,10-14H2,1-3H3
• InChIKey: IRDNEGCLANEUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-{3-methyl-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)piperidine
• IUPAC传统名: 1-methyl-3-(2-{5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)piperidine
• 别名: 1-methyl-3-{2-[3-methyl-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29706633
• LogD (pH = 7.4): 1.7868849
• Log P: 3.72771
• 摩尔折射率: 107.6798 cm^3
• 极化性: 36.598152 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5