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

• ChemBase编号: 706858
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)Cc3nc[nH]c3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c[nH]cn1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c27-17(8-15-9-19-11-20-15)25-6-2-3-13(10-25)18(28)22-14-4-1-5-16(7-14)26-12-21-23-24-26/h1,4-5,7,9,11-13H,2-3,6,8,10H2,(H,19,20)(H,22,28)
• InChIKey: QVFKNEONTBCNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.924355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4972845
• LogD (pH = 7.4): 0.18273875
• Log P: 0.21952827
• 摩尔折射率: 105.0041 cm^3
• 极化性: 38.522884 Å^3
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.71
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5