4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 704639
• 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)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C17H22N6O4/c1-11(24)23-7-5-13(6-8-23)27-14-4-3-12(9-15(14)26-2)17(25)18-10-16-19-21-22-20-16/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,25)(H,19,20,21,22)
• InChIKey: VSBPVWYVUPVOHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.7
• 极化表面积: 122.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.113059
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1620388
• LogD (pH = 7.4): -2.5635395
• Log P: -0.9606505
• 摩尔折射率: 98.882 cm^3
• 极化性: 36.357403 Å^3
• 极化表面积: 122.33 Å^2
• 可自由旋转的化学键: 6