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

• ChemBase编号: 402604
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H28N6O2/c1-24-12-10-21-19(24)18(27)15-7-6-11-25(13-15)20(28)17-14-26(23-22-17)16-8-4-2-3-5-9-16/h10,12,14-16H,2-9,11,13H2,1H3
• InChIKey: SOGNPPNEMRTWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(1-cycloheptyl-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): 2.397729
• LogD (pH = 7.4): 2.4137118
• Log P: 2.4139202
• 摩尔折射率: 116.8071 cm^3
• 极化性: 39.784203 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: 1.93
• LOG S: -4.22
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4