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

• ChemBase编号: 484556
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(n3nnnc3)ccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H22N8O2/c1-24-10-7-19-17(24)16(27)13-5-8-25(9-6-13)18(28)21-14-3-2-4-15(11-14)26-12-20-22-23-26/h2-4,7,10-13,16,27H,5-6,8-9H2,1H3,(H,21,28)
• InChIKey: STRUIHFRPGURLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.931643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10724161
• LogD (pH = 7.4): 0.2476191
• Log P: 0.25564936
• 摩尔折射率: 106.4047 cm^3
• 极化性: 38.984497 Å^3
• 极化表面积: 113.99 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: -0.44
• LOG S: -2.92
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 4