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

• ChemBase编号: 480393
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(c1[nH]nnn1)C
• InChI: InChI=1S/C17H24N6O3/c1-11(16-19-21-22-20-16)18-17(24)12-4-5-14(15(10-12)25-3)26-13-6-8-23(2)9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,24)(H,19,20,21,22)
• InChIKey: MSEGYVVNQYHVBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.045959
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6438383
• LogD (pH = 7.4): -1.5780207
• Log P: -1.6323346
• 摩尔折射率: 99.1047 cm^3
• 极化性: 36.602547 Å^3
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 6