4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 584670
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: n1nc([nH]n1)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C17H22N6O4/c1-26-11-16(24)23-8-6-14(7-9-23)27-13-4-2-12(3-5-13)17(25)18-10-15-19-21-22-20-15/h2-5,14H,6-11H2,1H3,(H,18,25)(H,19,20,21,22)
• InChIKey: LJYDNAMSDAAXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.113059
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1784892
• LogD (pH = 7.4): -2.5799897
• Log P: -0.9771008
• 摩尔折射率: 98.8722 cm^3
• 极化性: 36.371162 Å^3
• 极化表面积: 122.33 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: 7
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.96
• 极化表面积: 122.33 Å^2
• 可自由旋转的化学键: 7