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

• ChemBase编号: 436842
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O3/c1-16-3-5-17(6-4-16)7-8-20(27)25-12-9-18(10-13-25)26-15-19(23-24-26)21(28)22-11-14-29-2/h3-6,15,18H,7-14H2,1-2H3,(H,22,28)
• InChIKey: OFCHRNFCVRQJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[3-(4-methylphenyl)propanoyl]-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): 1.4794511
• LogD (pH = 7.4): 1.4794321
• Log P: 1.4794515
• 摩尔折射率: 122.0514 cm^3
• 极化性: 41.919605 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.92
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7