2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 504200
• 分子式: C13H16F3N7
• 平均质量: 327.3082496
• 单一同位素质量: 327.14192821
• SMILES: c1(N2CCC(c3nnn[nH]3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)c1nnn[nH]1)(F)F
• InChI: InChI=1S/C13H16F3N7/c14-13(15,16)5-1-10-2-6-17-12(18-10)23-7-3-9(4-8-23)11-19-21-22-20-11/h2,6,9H,1,3-5,7-8H2,(H,19,20,21,22)
• InChIKey: SXWDZMIBLLDPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.95461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3250517
• LogD (pH = 7.4): 0.3970472
• Log P: 1.6822076
• 摩尔折射率: 80.1971 cm^3
• 极化性: 27.680716 Å^3
• 极化表面积: 83.48 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: 1
• Log P: 1.47
• LOG S: -2.84
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4