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

• ChemBase编号: 627295
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)NC2CCN(Cc3ncccc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H22N8O/c28-19(23-16-5-3-6-18(12-16)27-14-21-24-25-27)22-15-7-10-26(11-8-15)13-17-4-1-2-9-20-17/h1-6,9,12,14-15H,7-8,10-11,13H2,(H2,22,23,28)
• InChIKey: FULOXONQUVPAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.285798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91252667
• LogD (pH = 7.4): 0.5549491
• Log P: 0.75358975
• 摩尔折射率: 108.8139 cm^3
• 极化性: 40.376953 Å^3
• 极化表面积: 100.86 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.09
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5