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

• ChemBase编号: 444456
• 分子式: C21H36N8O
• 平均质量: 416.56354
• 单一同位素质量: 416.30120781
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cn1cncc1)C(C)(C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H36N8O/c1-17-7-11-27(12-8-17)15-19-24-25-26-29(19)10-5-6-20(30)23-18(21(2,3)4)14-28-13-9-22-16-28/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3,(H,23,30)
• InChIKey: KGXAVRDDUUGRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45329848
• LogD (pH = 7.4): 1.3219408
• Log P: 1.5140488
• 摩尔折射率: 130.1058 cm^3
• 极化性: 45.124825 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.13
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 10