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

• ChemBase编号: 399562
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(ccc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H25N5O3/c1-14-4-3-5-15(12-14)19(26)23-9-6-16(7-10-23)24-13-17(21-22-24)18(25)20-8-11-27-2/h3-5,12-13,16H,6-11H2,1-2H3,(H,20,25)
• InChIKey: ILMGEWXPRKWPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-[1-(3-methylbenzoyl)-4-piperidinyl]-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): 1.054717
• LogD (pH = 7.4): 1.054698
• Log P: 1.0547175
• 摩尔折射率: 113.399 cm^3
• 极化性: 38.0401 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: 1.34
• LOG S: -4.8
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5