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

• ChemBase编号: 419069
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1nnn(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O4/c1-3-28-19(25)12-16-6-4-5-11-24(16)20(26)18-14-23(22-21-18)13-15-7-9-17(27-2)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3
• InChIKey: XPBDSMWZVYPFCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3987057
• LogD (pH = 7.4): 2.398706
• Log P: 2.398706
• 摩尔折射率: 115.0079 cm^3
• 极化性: 39.634686 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.52
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5