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

• ChemBase编号: 563271
• 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)NCc1n(ccn1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1nccn1C
• InChI: InChI=1S/C17H28N8O/c1-14-5-9-24(10-6-14)13-16-20-21-22-25(16)8-3-4-17(26)19-12-15-18-7-11-23(15)2/h7,11,14H,3-6,8-10,12-13H2,1-2H3,(H,19,26)
• InChIKey: OBMKXSILFAUEFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.160001
• LogD (pH = 7.4): -0.31504595
• Log P: -0.17210354
• 摩尔折射率: 112.1439 cm^3
• 极化性: 37.699078 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.57
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8