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

• ChemBase编号: 503608
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1)c1ccc(NC(=O)NC2CCN(c3cc(ccc3)C)CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H23N7O/c1-15-3-2-4-19(13-15)26-11-9-17(10-12-26)23-20(28)22-16-5-7-18(8-6-16)27-14-21-24-25-27/h2-8,13-14,17H,9-12H2,1H3,(H2,22,23,28)
• InChIKey: WVPHZCOXKSZCEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2842977
• LogD (pH = 7.4): 2.5647995
• Log P: 2.5698588
• 摩尔折射率: 112.4201 cm^3
• 极化性: 40.809128 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4