2-(1-methyl-1H-imidazol-2-yl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 623208
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(C(=O)N2C(c3n(ccn3)C)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H24N6O/c1-27-14-12-24-22(27)21-11-4-5-13-29(21)23(30)20-16-28(26-25-20)15-18-9-6-8-17-7-2-3-10-19(17)18/h2-3,6-10,12,14,16,21H,4-5,11,13,15H2,1H3
• InChIKey: MXSBOFOWMPQXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8761668
• LogD (pH = 7.4): 3.3682954
• Log P: 3.3831906
• 摩尔折射率: 126.5594 cm^3
• 极化性: 44.60423 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.06
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4