3-phenyl-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 451936
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-8-6-15(7-9-17)12-25-14-21-22-23-25)24-11-10-20-18(13-24)16-4-2-1-3-5-16/h1-9,14,18,20H,10-13H2
• InChIKey: LGPUFLNOFDZVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08278219
• LogD (pH = 7.4): 1.4071224
• Log P: 1.623489
• 摩尔折射率: 112.0572 cm^3
• 极化性: 37.333435 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4