1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 483699
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H26N6O2/c1-23-11-9-20-18(23)17(26)14-6-5-10-24(12-14)19(27)16-13-25(22-21-16)15-7-3-2-4-8-15/h9,11,13-15H,2-8,10,12H2,1H3
• InChIKey: DZFQSQCCOZZTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689068
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9531603
• LogD (pH = 7.4): 1.969143
• Log P: 1.9693514
• 摩尔折射率: 112.2061 cm^3
• 极化性: 37.95118 Å^3
• 极化表面积: 85.91 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: 7
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.92
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4