2-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 770601
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C19H26N6O3/c26-12-14-5-8-23(9-6-14)16-2-1-7-24(11-16)19(28)17-4-3-15(10-18(17)27)25-13-20-21-22-25/h3-4,10,13-14,16,26-27H,1-2,5-9,11-12H2
• InChIKey: BIFXBEWTXLEGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.790577
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9139581
• LogD (pH = 7.4): -0.2678057
• Log P: 0.020787928
• Molar Refractivity: 107.6182 cm^3
• Polarizability: 40.080116 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.38
• LOG S: -2.42
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4