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

• ChemBase编号: 454386
• 分子式: C19H24ClN5O3
• 平均质量: 405.87856
• 单一同位素质量: 405.15676733
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2c(Cl)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O3/c1-28-10-8-21-19(27)17-13-25(23-22-17)15-6-4-9-24(12-15)18(26)11-14-5-2-3-7-16(14)20/h2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,21,27)
• InChIKey: XWEAKMSOMCTBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5829087
• LogD (pH = 7.4): 1.5828896
• Log P: 1.5829091
• 摩尔折射率: 116.9932 cm^3
• 极化性: 40.239887 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: 1.66
• LOG S: -4.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6