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

• ChemBase编号: 482027
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C2CCCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C18H28N6/c1-22-17(13-23-11-9-19-14-23)20-21-18(22)15-6-5-10-24(12-15)16-7-3-2-4-8-16/h9,11,14-16H,2-8,10,12-13H2,1H3
• InChIKey: GHOBTEKTCSTWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclohexyl-3-[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): -2.3563313
• LogD (pH = 7.4): -0.7232566
• Log P: 1.5857143
• 摩尔折射率: 96.944 cm^3
• 极化性: 36.44073 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: 2.06
• LOG S: -2.35
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4