N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 590491
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1nc[nH]c1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H28N8O/c1-14-5-9-24(10-6-14)12-16-21-22-23-25(16)8-2-3-17(26)19-7-4-15-11-18-13-20-15/h11,13-14H,2-10,12H2,1H3,(H,18,20)(H,19,26)
• InChIKey: GLOBJRASAJTKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.098513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3754616
• LogD (pH = 7.4): -0.32752034
• Log P: -0.15046142
• 摩尔折射率: 112.0974 cm^3
• 极化性: 37.778404 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.32
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 9