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

• ChemBase编号: 503631
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1c(cncc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1ccncc1C
• InChI: InChI=1S/C17H25N7O/c1-13-4-7-23(8-5-13)11-16-20-21-22-24(16)12-17(25)19-10-15-3-6-18-9-14(15)2/h3,6,9,13H,4-5,7-8,10-12H2,1-2H3,(H,19,25)
• InChIKey: NBERGNBHCHUEEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8055697
• LogD (pH = 7.4): 0.3729602
• Log P: 0.419599
• 摩尔折射率: 108.3953 cm^3
• 极化性: 36.28838 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.99
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6