N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 457123
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CC(c3ncncc3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H20N8O/c1-13-22-23-24-26(13)16-6-4-15(5-7-16)21-18(27)25-10-2-3-14(11-25)17-8-9-19-12-20-17/h4-9,12,14H,2-3,10-11H2,1H3,(H,21,27)
• InChIKey: CPFNVLHCMYGHEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1186942
• LogD (pH = 7.4): 1.1187209
• Log P: 1.1187212
• 摩尔折射率: 103.6647 cm^3
• 极化性: 37.89366 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 3