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

• ChemBase编号: 531298
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1n(cc(n1)CC1CCCCC1)C1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)n1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C19H30N6/c1-15-19(21-14-20-15)13-24-9-7-18(8-10-24)25-12-17(22-23-25)11-16-5-3-2-4-6-16/h12,14,16,18H,2-11,13H2,1H3,(H,20,21)
• InChIKey: FHLJHNKLBYMUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3355307
• LogD (pH = 7.4): 1.5063142
• Log P: 2.1378844
• 摩尔折射率: 111.1747 cm^3
• 极化性: 38.28225 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.28
• LOG S: -2.64
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5