4-methoxy-N-(2-methoxyethyl)-2-{[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 777618
• 分子式: C19H25N5O5
• 平均质量: 403.4323
• 单一同位素质量: 403.18556893
• SMILES: c1(C(=O)N2CCC(Oc3c(C(=O)NCCOC)ccc(c3)OC)CC2)ncn[nH]1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1ncn[nH]1)C(=O)NCCOC
• InChI: InChI=1S/C19H25N5O5/c1-27-10-7-20-18(25)15-4-3-14(28-2)11-16(15)29-13-5-8-24(9-6-13)19(26)17-21-12-22-23-17/h3-4,11-13H,5-10H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: DBNOCCAMVOCHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 6.1655064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29432493
• LogD (pH = 7.4): -1.3186245
• Log P: -0.21167172
• 摩尔折射率: 106.7345 cm^3
• 极化性: 39.54734 Å^3
• 极化表面积: 118.67 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: 7
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.79
• 极化表面积: 118.67 Å^2
• 可自由旋转的化学键: 8