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

• ChemBase编号: 770226
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1ccncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1ccncc1
• InChI: InChI=1S/C16H23N7O/c1-13-4-8-22(9-5-13)11-15-19-20-21-23(15)12-16(24)18-10-14-2-6-17-7-3-14/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,24)
• InChIKey: QOHOEGHASSCDCJ-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-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.637443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1529357
• LogD (pH = 7.4): -0.13672155
• Log P: -0.0938224
• 摩尔折射率: 103.3541 cm^3
• 极化性: 34.526966 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: 0.45
• LOG S: -1.83
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6