6-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase ID: 779852
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(c3cc(ncn3)O)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H19N7O2/c1-24-22-17(21-23-24)13-2-4-14(5-3-13)18(27)25-8-6-12(7-9-25)15-10-16(26)20-11-19-15/h2-5,10-12H,6-9H2,1H3,(H,19,20,26)
• InChIKey: LCVQDQRAZQTARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• Synonyms: 6-{1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725292
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.189017
• LogD (pH = 7.4): 2.189
• Log P: 2.18902
• Molar Refractivity: 122.8544 cm^3
• Polarizability: 37.18121 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.75
• LOG S: -2.53
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 3