1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 371787
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n1nn(cn1)CCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCn1cnnn1
• InChI: InChI=1S/C14H19N7O/c1-12-3-2-5-15-14(12)20-9-7-19(8-10-20)13(22)4-6-21-11-16-17-18-21/h2-3,5,11H,4,6-10H2,1H3
• InChIKey: YZZAJXHQTTYVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(3-methyl-2-pyridinyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.82258725
• LogD (pH = 7.4): 0.22149564
• Log P: 0.33656356
• 摩尔折射率: 95.6806 cm^3
• 极化性: 30.417171 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.03
• LOG S: -2.68
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4