4-(5-methylpyridin-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 824237
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H20N6O2/c1-13-6-7-16(20-12-13)19(27)8-10-25(11-9-19)18(26)15-5-3-2-4-14(15)17-21-23-24-22-17/h2-7,12,27H,8-11H2,1H3,(H,21,22,23,24)
• InChIKey: VFXMZBHFNRRXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5066404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.0154456915
• LogD (pH = 7.4): -0.40308103
• Log P: 0.25346738
• Molar Refractivity: 113.0308 cm^3
• Polarizability: 38.070847 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.39
• LOG S: -2.83
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 3