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

• ChemBase编号: 836805
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2c(C)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C20H27N5O3/c1-15-6-3-4-7-16(15)12-19(26)24-10-5-8-17(13-24)25-14-18(22-23-25)20(27)21-9-11-28-2/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,21,27)
• InChIKey: AUYMVDFXRZLAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[(2-methylphenyl)acetyl]-3-piperidinyl}-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): 1.4922854
• LogD (pH = 7.4): 1.4922662
• Log P: 1.4922858
• 摩尔折射率: 117.2296 cm^3
• 极化性: 40.083492 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: 1.39
• LOG S: -4.39
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6