3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 376650
• 分子式: C19H25N5O5
• 平均质量: 403.4323
• 单一同位素质量: 403.18556893
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H25N5O5/c1-12(25)24-9-6-14(7-10-24)29-16-11-13(3-4-15(16)28-2)18(26)20-8-5-17-21-19(27)23-22-17/h3-4,11,14H,5-10H2,1-2H3,(H,20,26)(H2,21,22,23,27)
• InChIKey: BLTYMFZPWXYQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.554795
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6359507
• LogD (pH = 7.4): -0.66270715
• Log P: -0.6355966
• 摩尔折射率: 103.9877 cm^3
• 极化性: 39.56353 Å^3
• 极化表面积: 121.36 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: 3
• Log P: -1.1
• LOG S: -2.51
• 极化表面积: 129.41 Å^2
• 可自由旋转的化学键: 7