1-(pyridin-3-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase编号: 636563
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(Cc3cnccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H19N7O/c26-18(16-6-2-1-5-15(16)17-20-22-23-21-17)25-10-8-24(9-11-25)13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,21,22,23)
• InChIKey: LTDHSZZLGZYKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• 别名: 1-(pyridin-3-ylmethyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.1214027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.89692235
• LogD (pH = 7.4): -0.7206594
• Log P: -0.95082194
• 摩尔折射率: 110.7978 cm^3
• 极化性: 37.20246 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.13
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4