N-(2-methoxyethyl)-1-[1-(2-methylbenzoyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 472106
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(C)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccccc1C
• InChI: InChI=1S/C19H25N5O3/c1-14-6-3-4-8-16(14)19(26)23-10-5-7-15(12-23)24-13-17(21-22-24)18(25)20-9-11-27-2/h3-4,6,8,13,15H,5,7,9-12H2,1-2H3,(H,20,25)
• InChIKey: BTICGVDUSULHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5121199
• LogD (pH = 7.4): 1.5121008
• Log P: 1.5121205
• 摩尔折射率: 113.1782 cm^3
• 极化性: 38.0409 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5