1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 858581
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(C(C(=O)N2CCN(Cc3ncccc3C)CC2)c2ccccc2)nnnc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-16-6-5-9-21-18(16)14-25-10-12-26(13-11-25)20(28)19(27-15-22-23-24-27)17-7-3-2-4-8-17/h2-9,15,19H,10-14H2,1H3
• InChIKey: BXKGNYGKULKSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[phenyl(1H-tetrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 极化性: 40.341763 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.873381
• LogD (pH = 7.4): 1.3452771
• Log P: 1.3563474
• 摩尔折射率: 118.6175 cm^3

Provided by Chembridge

• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.97