N-methyl-4-(piperidin-3-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}benzamide

• ChemBase编号: 749485
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)c2ccc(cc2)C2CNCCC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C21H24N6O/c1-27(14-15-4-2-5-18(12-15)20-23-25-26-24-20)21(28)17-9-7-16(8-10-17)19-6-3-11-22-13-19/h2,4-5,7-10,12,19,22H,3,6,11,13-14H2,1H3,(H,23,24,25,26)
• InChIKey: SFANMRCJHIMMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68036187
• LogD (pH = 7.4): 0.705674
• Log P: 0.7049225
• 摩尔折射率: 122.2486 cm^3
• 极化性: 41.693592 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.62
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5