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

• ChemBase编号: 681431
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12C(C(=O)N3CCC(Oc4ncccn4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H21N7O2/c24-15(13-4-1-2-9-23-14(13)19-20-21-23)22-10-5-12(6-11-22)25-16-17-7-3-8-18-16/h3,7-8,12-13H,1-2,4-6,9-11H2
• InChIKey: BRCVORSPMMPCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.37448168
• LogD (pH = 7.4): 0.37449187
• Log P: 0.374492
• 摩尔折射率: 102.5744 cm^3
• 极化性: 33.904213 Å^3
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.77
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3