2-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 636725
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC(Oc3ncccn3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H19N7O2/c1-13-21-22-23-25(13)15-5-2-4-14(12-15)17(26)24-10-6-16(7-11-24)27-18-19-8-3-9-20-18/h2-5,8-9,12,16H,6-7,10-11H2,1H3
• InChIKey: OKWZYJWLQGFBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8392035
• LogD (pH = 7.4): 0.839214
• Log P: 0.8392142
• 摩尔折射率: 100.8999 cm^3
• 极化性: 37.258835 Å^3
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.27
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4