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

• ChemBase编号: 571159
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)CC)CC2)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H24N8O/c1-2-19-21-11-15(12-22-19)13-27-9-7-16(8-10-27)20(29)24-17-3-5-18(6-4-17)28-14-23-25-26-28/h3-6,11-12,14,16H,2,7-10,13H2,1H3,(H,24,29)
• InChIKey: OUDNRGSTPSPMIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5968934
• LogD (pH = 7.4): 1.1310762
• Log P: 1.6490986
• 摩尔折射率: 114.1104 cm^3
• 极化性: 41.955524 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.82
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5