3-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(piperidin-4-ylmethyl)urea

• ChemBase编号: 698615
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1(nnnc1)c1cc(NC(=O)NCC2CCNCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2CCNCC2)cc(c1)n1cnnn1
• InChI: InChI=1S/C15H21N7O2/c1-24-14-7-12(6-13(8-14)22-10-18-20-21-22)19-15(23)17-9-11-2-4-16-5-3-11/h6-8,10-11,16H,2-5,9H2,1H3,(H2,17,19,23)
• InChIKey: PIWJSXUTLMZUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(piperidin-4-ylmethyl)urea
• IUPAC传统名: 3-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(piperidin-4-ylmethyl)urea
• 别名: N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-N'-(piperidin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.958094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1360664
• LogD (pH = 7.4): -2.4684021
• Log P: 0.08519872
• 摩尔折射率: 92.8669 cm^3
• 极化性: 34.229042 Å^3
• 极化表面积: 105.99 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: 3
• Log P: 0.67
• LOG S: -2.19
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 5