4-(piperidin-1-ylmethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 737841
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1nc([nH]n1)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C15H20N6O/c22-15(16-10-14-17-19-20-18-14)13-6-4-12(5-7-13)11-21-8-2-1-3-9-21/h4-7H,1-3,8-11H2,(H,16,22)(H,17,18,19,20)
• InChIKey: CDLHTIOOXXBUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• 别名: 4-(1-piperidinylmethyl)-N-(1H-tetrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1126404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1363665
• LogD (pH = 7.4): -1.1022587
• Log P: -1.1130284
• 摩尔折射率: 86.918 cm^3
• 极化性: 31.51817 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: 0.41
• LOG S: -1.74
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5