4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 850785
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H27N5O4/c1-12(2)24-8-6-14(7-9-24)28-16-10-13(4-5-15(16)27-3)18(25)20-11-17-21-19(26)23-22-17/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,20,25)(H2,21,22,23,26)
• InChIKey: FVWDRRGQEVSDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.303326
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4793298
• LogD (pH = 7.4): -0.88155586
• Log P: -0.14676629
• 摩尔折射率: 104.1845 cm^3
• 极化性: 39.81253 Å^3
• 极化表面积: 104.29 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: 0.21
• LOG S: -3.53
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 7