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

• ChemBase编号: 426862
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3nc(c(nc3C)C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(C)c(nc1C)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C21H26N8O/c1-14-15(2)24-20(16(3)23-14)12-28-9-5-6-17(11-28)21(30)25-18-7-4-8-19(10-18)29-13-22-26-27-29/h4,7-8,10,13,17H,5-6,9,11-12H2,1-3H3,(H,25,30)
• InChIKey: DPISDVKUWOCFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[3-(1H-tetrazol-1-yl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.72807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.358878
• LogD (pH = 7.4): 0.2879829
• Log P: 0.65562445
• 摩尔折射率: 116.9793 cm^3
• 极化性: 43.643257 Å^3
• 极化表面积: 101.72 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: 8
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.25
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5