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

• ChemBase编号: 831687
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C20H32N6/c1-16-21-10-13-26(16)15-19-22-23-20(24(19)2)18-8-11-25(12-9-18)14-17-6-4-3-5-7-17/h10,13,17-18H,3-9,11-12,14-15H2,1-2H3
• InChIKey: XGGOMUIAXHLSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclohexylmethyl)-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): -2.5679383
• LogD (pH = 7.4): -0.6811268
• Log P: 1.8678844
• 摩尔折射率: 106.2695 cm^3
• 极化性: 40.045994 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.03
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5