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

• ChemBase编号: 502338
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3n(ccn3)CC)CCCC2)cc1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H24N8O/c1-2-25-12-10-20-18(25)13-26-11-4-3-5-17(26)19(28)22-15-6-8-16(9-7-15)27-14-21-23-24-27/h6-10,12,14,17H,2-5,11,13H2,1H3,(H,22,28)
• InChIKey: HUYGDPGGIHWCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68652344
• LogD (pH = 7.4): 1.4322022
• Log P: 1.461855
• 摩尔折射率: 109.7119 cm^3
• 极化性: 40.558655 Å^3
• 极化表面积: 93.76 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: 2.19
• LOG S: -3.26
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5