N1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 853200
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H19N7O2/c1-21-19-14(18-20-21)10-4-6-12(7-5-10)17-15(24)22-8-2-3-11(9-22)13(16)23/h4-7,11H,2-3,8-9H2,1H3,(H2,16,23)(H,17,24)
• InChIKey: BFCCYTMXGZBJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide
• 别名: N~1~-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.732896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1310256
• LogD (pH = 7.4): 1.1310236
• Log P: 1.1310257
• 摩尔折射率: 112.0194 cm^3
• 极化性: 33.176224 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.58
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3