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

• ChemBase编号: 587745
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1nc([nH]n1)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1nnn[nH]1
• InChI: InChI=1S/C14H18N6O/c21-14(16-9-13-17-19-20-18-13)11-4-1-3-10(7-11)12-5-2-6-15-8-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H,16,21)(H,17,18,19,20)
• InChIKey: XBVREOLBLBUCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1129074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4865909
• LogD (pH = 7.4): -1.4694684
• Log P: -1.4700773
• 摩尔折射率: 81.5773 cm^3
• 极化性: 29.609425 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.78
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4