ethyl 2-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 445324
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O3/c1-2-30-22(28)14-19-11-5-6-13-27(19)23(29)21-16-26(25-24-21)15-18-10-7-9-17-8-3-4-12-20(17)18/h3-4,7-10,12,16,19H,2,5-6,11,13-15H2,1H3
• InChIKey: GRGJKBNSBUCOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5458539
• LogD (pH = 7.4): 3.5458539
• Log P: 3.5458539
• 摩尔折射率: 124.9949 cm^3
• 极化性: 44.564613 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.17
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5