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

• ChemBase编号: 576597
• 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)NCCc1ccncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1ccncc1
• InChI: InChI=1S/C17H25N7O/c1-14-5-10-23(11-6-14)12-16-20-21-22-24(16)13-17(25)19-9-4-15-2-7-18-8-3-15/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,19,25)
• InChIKey: YZDVPODMOFLMCF-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-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-(2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.87763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8708828
• LogD (pH = 7.4): 0.15182449
• Log P: 0.1948388
• 摩尔折射率: 108.1091 cm^3
• 极化性: 36.36515 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.92
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7