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

• ChemBase编号: 321166
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)CCC(C)(C)C)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCC(C)(C)C)Cn1ccnc1C
• InChI: InChI=1S/C19H32N6/c1-15-20-9-13-25(15)14-17-21-22-18(23(17)5)16-6-10-24(11-7-16)12-8-19(2,3)4/h9,13,16H,6-8,10-12,14H2,1-5H3
• InChIKey: BWEZMOWOSZPVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7528696
• LogD (pH = 7.4): -0.7816319
• Log P: 1.6645663
• 摩尔折射率: 103.4218 cm^3
• 极化性: 38.93298 Å^3
• 极化表面积: 51.77 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: 2.32
• LOG S: -2.69
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6