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

• ChemBase编号: 647717
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(COC)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCC1CCCCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-27-15-18-10-4-5-12-25(18)21(26)20-14-24(23-22-20)13-17-9-6-8-16-7-2-3-11-19(16)17/h2-3,6-9,11,14,18H,4-5,10,12-13,15H2,1H3
• InChIKey: UEGTVSMQKVUQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 2-(methoxymethyl)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 2-(methoxymethyl)-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): 3.2811801
• LogD (pH = 7.4): 3.2811804
• Log P: 3.2811804
• 摩尔折射率: 115.7367 cm^3
• 极化性: 40.8115 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4