1-cyclohexyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 567944
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C18H28N6/c1-22-17(13-23-12-9-19-14-23)20-21-18(22)15-7-10-24(11-8-15)16-5-3-2-4-6-16/h9,12,14-16H,2-8,10-11,13H2,1H3
• InChIKey: GTACNZNHAGUNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclohexyl-4-[5-(1H-imidazol-1-ylmethyl)-4-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): -2.5208998
• LogD (pH = 7.4): -0.9252091
• Log P: 1.429807
• 摩尔折射率: 97.098 cm^3
• 极化性: 36.44102 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4