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

• ChemBase编号: 465374
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-2-27-18(25)11-15-8-5-6-10-24(15)19(26)17-13-23(22-21-17)12-14-7-3-4-9-16(14)20/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3
• InChIKey: HXKIDEWEBBWDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[1-(2-chlorobenzyl)-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): 3.1604216
• LogD (pH = 7.4): 3.1604218
• Log P: 3.1604218
• 摩尔折射率: 113.3495 cm^3
• 极化性: 39.008766 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: 3.06
• LOG S: -3.9
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5