4-(5-methylpyridin-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-ol

• ChemBase编号: 434632
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12C(C(=O)N3CCC(c4ncc(cc4)C)(CC3)O)CCCCn1nnn2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H24N6O2/c1-13-5-6-15(19-12-13)18(26)7-10-23(11-8-18)17(25)14-4-2-3-9-24-16(14)20-21-22-24/h5-6,12,14,26H,2-4,7-11H2,1H3
• InChIKey: XPRFMDUECWCUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49631584
• LogD (pH = 7.4): 0.6131724
• Log P: 0.61490583
• 摩尔折射率: 108.7187 cm^3
• 极化性: 36.445515 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.64
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2