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

• ChemBase编号: 558699
• 分子式: C19H25N5O5
• 平均质量: 403.4323
• 单一同位素质量: 403.18556893
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H25N5O5/c1-12(17-21-19(27)23-22-17)20-18(26)13-3-5-14(6-4-13)29-15-7-9-24(10-8-15)16(25)11-28-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,26)(H2,21,22,23,27)
• InChIKey: SNTJMFVKNIKBHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382451
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.32082155
• LogD (pH = 7.4): -0.35992646
• Log P: -0.32029533
• 摩尔折射率: 103.7724 cm^3
• 极化性: 39.577263 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: -0.62
• LOG S: -2.92
• 极化表面积: 129.41 Å^2
• 可自由旋转的化学键: 7