3-(1-methyl-1H-imidazole-2-carbonyl)-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 465194
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H24N6O2/c1-25-13-10-22-20(25)19(28)17-8-5-11-26(14-17)21(29)18-15-27(24-23-18)12-9-16-6-3-2-4-7-16/h2-4,6-7,10,13,15,17H,5,8-9,11-12,14H2,1H3
• InChIKey: GODHSCHYEQJSFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.2

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.689068
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1670241
• LogD (pH = 7.4): 2.1830068
• Log P: 2.1832151
• 摩尔折射率: 120.5595 cm^3
• 极化性: 40.80346 Å^3
• 极化表面积: 85.91 Å^2