1-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 547359
• 分子式: C19H24ClN5O3
• 平均质量: 405.87856
• 单一同位素质量: 405.15676733
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN5O3/c1-28-11-8-21-19(27)17-13-25(23-22-17)16-6-9-24(10-7-16)18(26)12-14-2-4-15(20)5-3-14/h2-5,13,16H,6-12H2,1H3,(H,21,27)
• InChIKey: VILCQKLBCWNHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(4-chlorophenyl)acetyl]-4-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1255058
• LogD (pH = 7.4): 1.1254867
• Log P: 1.1255062
• 摩尔折射率: 117.214 cm^3
• 极化性: 40.23634 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.51
• LOG S: -4.78
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6