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

• ChemBase编号: 766851
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CC(CN(C)C)(O)CCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccc(cc1)n1nnnc1C)C
• InChI: InChI=1S/C17H25N7O2/c1-13-19-20-21-24(13)15-7-5-14(6-8-15)18-16(25)23-10-4-9-17(26,12-23)11-22(2)3/h5-8,26H,4,9-12H2,1-3H3,(H,18,25)
• InChIKey: IOKGGLXUGOUNNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9938943
• LogD (pH = 7.4): -1.3968968
• Log P: 0.20312761
• 摩尔折射率: 102.1789 cm^3
• 极化性: 37.764286 Å^3
• 极化表面积: 99.41 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.8
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 4