1-[4-(pyridin-4-yl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 723316
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCCn1cnnn1
• InChI: InChI=1S/C15H20N6O/c22-15(2-1-9-21-12-17-18-19-21)20-10-5-14(6-11-20)13-3-7-16-8-4-13/h3-4,7-8,12,14H,1-2,5-6,9-11H2
• InChIKey: UZUPVKNHLATMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 4-{1-[4-(1H-tetrazol-1-yl)butanoyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.064846486
• LogD (pH = 7.4): 0.048579305
• Log P: 0.050295245
• 摩尔折射率: 95.3179 cm^3
• 极化性: 31.166117 Å^3
• 极化表面积: 76.8 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: 0.5
• LOG S: -0.52
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5