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

• ChemBase编号: 467976
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3nc(c(nc3C)C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H26N8O/c1-14-15(2)24-19(16(3)23-14)12-28-11-5-4-6-20(28)21(30)25-17-7-9-18(10-8-17)29-13-22-26-27-29/h7-10,13,20H,4-6,11-12H2,1-3H3,(H,25,30)
• InChIKey: DDWWUVXUOMJPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154291
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32104132
• LogD (pH = 7.4): 0.9485616
• Log P: 0.9669121
• 摩尔折射率: 116.7233 cm^3
• 极化性: 43.641403 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: 2.76
• LOG S: -3.91
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5