1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 631417
• 分子式: C14H18ClN7O
• 平均质量: 335.79202
• 单一同位素质量: 335.12613591
• SMILES: n1nn(cn1)CCCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C14H18ClN7O/c15-12-3-4-13(16-10-12)20-6-8-21(9-7-20)14(23)2-1-5-22-11-17-18-19-22/h3-4,10-11H,1-2,5-9H2
• InChIKey: YJAQIWFBKFNORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-(5-chloro-2-pyridinyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6836361
• LogD (pH = 7.4): 0.7154262
• Log P: 0.715848
• 摩尔折射率: 100.1992 cm^3
• 极化性: 32.419613 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.25
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5