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

• ChemBase编号: 613667
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1nn(cn1)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCn1cnnn1
• InChI: InChI=1S/C15H21N7O/c1-13-3-2-5-16-14(13)11-20-7-9-21(10-8-20)15(23)4-6-22-12-17-18-19-22/h2-3,5,12H,4,6-11H2,1H3
• InChIKey: QJVAFKCPRZOLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]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)methyl]piperazin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-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): -0.91474324
• LogD (pH = 7.4): -0.35781854
• Log P: -0.3430692
• 摩尔折射率: 98.959 cm^3
• 极化性: 32.620678 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -1.19
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5