N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 843151
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N7O/c28-20(17-6-4-16(5-7-17)13-27-15-22-24-25-27)23-18-8-11-26(12-9-18)14-19-3-1-2-10-21-19/h1-7,10,15,18H,8-9,11-14H2,(H,23,28)
• InChIKey: SNZUGRWEIHWNAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91198707
• LogD (pH = 7.4): 0.5631575
• Log P: 0.76657987
• 摩尔折射率: 119.5069 cm^3
• 极化性: 40.124786 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.01
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6